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

• ChemBase ID: 565956
• Molecular Formular: C25H28N4O5
• Molecular Mass: 464.51362
• Monoisotopic Mass: 464.20597002
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(NC(=O)C)cc1)OC)C(=O)NCc1occc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccco1)CCN(CC2)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C25H28N4O5/c1-17(30)27-19-7-5-18(6-8-19)16-28-10-9-21-24(25(32)26-15-20-4-3-13-34-20)22(33-2)14-23(31)29(21)12-11-28/h3-8,13-14H,9-12,15-16H2,1-2H3,(H,26,32)(H,27,30)
• InChIKey: YJRFMCDSFXRYCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-acetamidophenyl)methyl]-N-(furan-2-ylmethyl)-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: 3-[(4-acetamidophenyl)methyl]-N-(furan-2-ylmethyl)-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: 3-[4-(acetylamino)benzyl]-N-(2-furylmethyl)-9-methoxy-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.377114
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5281085
• LogD (pH = 7.4): 0.03506147
• Log P: 0.30538642
• Molar Refractivity: 130.7687 cm^3
• Polarizability: 48.327526 Å^3
• Polar Surface Area: 104.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.48
• LOG S: -4.03
• Polar Surface Area: 105.81 Å^2
• Rotatable Bonds: 6