3-{[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]sulfamoyl}-N-(prop-2-en-1-yl)benzamide

• ChemBase ID: 319532
• Molecular Formular: C16H21N3O5S
• Molecular Mass: 367.42004
• Monoisotopic Mass: 367.12019179
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC=C)ccc1)NCCN1C(=O)OCCC1
• Canonical SMILES: C=CCNC(=O)c1cccc(c1)S(=O)(=O)NCCN1CCCOC1=O
• InChI: InChI=1S/C16H21N3O5S/c1-2-7-17-15(20)13-5-3-6-14(12-13)25(22,23)18-8-10-19-9-4-11-24-16(19)21/h2-3,5-6,12,18H,1,4,7-11H2,(H,17,20)
• InChIKey: IDANSSZIWBKYGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]sulfamoyl}-N-(prop-2-en-1-yl)benzamide
• IUPAC Traditional name: 3-{[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]sulfamoyl}-N-(prop-2-en-1-yl)benzamide
• Synonyms: N-allyl-3-({[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]amino}sulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.879849
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.36176744
• LogD (pH = 7.4): 0.36051145
• Log P: 0.36178362
• Molar Refractivity: 93.0607 cm^3
• Polarizability: 36.040768 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.93
• LOG S: -2.67
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 7