N-[2-(7-methoxy-6-{[1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2H-1,3-benzodioxol-5-yl)ethyl]-N-methylacetamide

• ChemBase ID: 190211
• Molecular Formular: C25H25N3O8
• Molecular Mass: 495.4813
• Monoisotopic Mass: 495.16416478
• SMILES: N1(C(=O)C(=Cc2c(c3c(cc2CCN(C(=O)C)C)OCO3)OC)C(=O)NC1=O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1C(=O)NC(=O)C(=Cc2c(CCN(C(=O)C)C)cc3c(c2OC)OCO3)C1=O
• InChI: InChI=1S/C25H25N3O8/c1-14(29)27(2)9-8-15-10-20-22(36-13-35-20)21(34-4)18(15)12-19-23(30)26-25(32)28(24(19)31)16-6-5-7-17(11-16)33-3/h5-7,10-12H,8-9,13H2,1-4H3,(H,26,30,32)
• InChIKey: MIODINXBXQQPIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(7-methoxy-6-{[1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2H-1,3-benzodioxol-5-yl)ethyl]-N-methylacetamide
• IUPAC Traditional name: N-[2-(7-methoxy-6-{[1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2H-1,3-benzodioxol-5-yl)ethyl]-N-methylacetamide

Database IDs

• PubChem SID: 164246121
• PubChem CID: 3786672

CALCULATED PROPERTIES

• Acid pKa: 7.5609736
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.4261662
• LogD (pH = 7.4): 1.2053275
• Log P: 1.4298813
• Molar Refractivity: 127.0577 cm^3
• Polarizability: 48.738136 Å^3
• Polar Surface Area: 123.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Z/E & Conformers
• Classification: Derivatives & analogs of Natural Compounds