3-(2H-1,3-benzodioxol-5-ylmethyl)-9-methoxy-N-[(4-methoxyphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase ID: 354535
• Molecular Formular: C27H29N3O6
• Molecular Mass: 491.53566
• Monoisotopic Mass: 491.20563566
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc2c(OCO2)cc1)OC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccc(cc1)OC)CCN(CC2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H29N3O6/c1-33-20-6-3-18(4-7-20)15-28-27(32)26-21-9-10-29(11-12-30(21)25(31)14-24(26)34-2)16-19-5-8-22-23(13-19)36-17-35-22/h3-8,13-14H,9-12,15-17H2,1-2H3,(H,28,32)
• InChIKey: CULAWZULWALXNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-9-methoxy-N-[(4-methoxyphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-9-methoxy-N-[(4-methoxyphenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: 3-(1,3-benzodioxol-5-ylmethyl)-9-methoxy-N-(4-methoxybenzyl)-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.9119215
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.033592805
• LogD (pH = 7.4): 1.3470409
• Log P: 1.4729916
• Molar Refractivity: 135.7449 cm^3
• Polarizability: 51.55556 Å^3
• Polar Surface Area: 89.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.77
• LOG S: -3.39
• Polar Surface Area: 91.26 Å^2
• Rotatable Bonds: 5