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

• ChemBase ID: 348718
• Molecular Formular: C26H29N3O6
• Molecular Mass: 479.52496
• Monoisotopic Mass: 479.20563566
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C1CC=CCC1)CC2)OC)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccc3c(c1)OCO3)CCN(CC2)C(=O)C1CCC=CC1
• InChI: InChI=1S/C26H29N3O6/c1-33-22-14-23(30)29-12-11-28(26(32)18-5-3-2-4-6-18)10-9-19(29)24(22)25(31)27-15-17-7-8-20-21(13-17)35-16-34-20/h2-3,7-8,13-14,18H,4-6,9-12,15-16H2,1H3,(H,27,31)
• InChIKey: VLRFSYSGJJNYRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(cyclohex-3-ene-1-carbonyl)-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(cyclohex-3-ene-1-carbonyl)-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-3-(3-cyclohexen-1-ylcarbonyl)-9-methoxy-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.730576
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8846627
• LogD (pH = 7.4): 0.88466465
• Log P: 0.88466465
• Molar Refractivity: 131.2591 cm^3
• Polarizability: 49.237545 Å^3
• Polar Surface Area: 97.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.45
• LOG S: -3.98
• Polar Surface Area: 99.1 Å^2
• Rotatable Bonds: 4