2-(methoxyimino)-2-{2-[5-(methoxyimino)-4,6-dimethyl-2,8-dioxa-3,7-diazanona-3,6-dien-1-yl]phenyl}-N-methylacetamide

• ChemBase ID: 157539
• Molecular Formular: C18H25N5O5
• Molecular Mass: 391.4216
• Monoisotopic Mass: 391.18556893
• SMILES: C/C(=N\OC)/C(=N/OC)/C(=N/OCc1ccccc1/C(=N/OC)/C(=O)NC)/C
• Canonical SMILES: CO/N=C(/C(=N/OC)/C)\C(=N\OCc1ccccc1/C(=N/OC)/C(=O)NC)\C
• InChI: InChI=1S/C18H25N5O5/c1-12(20-25-4)16(22-26-5)13(2)21-28-11-14-9-7-8-10-15(14)17(23-27-6)18(24)19-3/h7-10H,11H2,1-6H3,(H,19,24)
• InChIKey: JHIPUJPTQJYEQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methoxyimino)-2-{2-[5-(methoxyimino)-4,6-dimethyl-2,8-dioxa-3,7-diazanona-3,6-dien-1-yl]phenyl}-N-methylacetamide
• IUPAC Traditional name: 2-(methoxyimino)-2-{2-[5-(methoxyimino)-4,6-dimethyl-2,8-dioxa-3,7-diazanona-3,6-dien-1-yl]phenyl}-N-methylacetamide
• Synonyms: (2E)-2-(Methoxyimino)-2-{2-[(3E,5E,6E)-5-(methoxyimino)-4,6-dimethyl-2,8-dioxa-3,7-diazanona-3,6-dien-1-yl]phenyl}-N-methylacetamide; Orysastrobin; (2E)-2-(甲氧亚氨基)-2-{2-[(3E,5E,6E)-5-(甲氧亚氨基)-4,6-二甲基-2,8-二氧杂-3,7-二氮杂壬基-3,6-二烯-1-基]苯基}-N-甲基乙酰胺; 肟醚菌胺

Database IDs

• CAS Number: 248593-16-0
• Beilstein Number: 11330196
• PubChem SID: 162251676
• PubChem CID: 71312537

CALCULATED PROPERTIES

• Acid pKa: 14.566377
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 2.8929048
• LogD (pH = 7.4): 2.892929
• Log P: 2.8929293
• Molar Refractivity: 103.632 cm^3
• Polarizability: 39.366573 Å^3
• Polar Surface Area: 115.46 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/22-40-50/53
• Safety Statements: 22-36/37-46-61
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H332-H351-H410
• GHS Precautionary statements: P273-P281-P501

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C18H25N5O5

DETAILS

Sigma Aldrich - 32428

Legal Information
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