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

• ChemBase编号: 477010
• 分子式: C24H27N3O5
• 平均质量: 437.48828
• 单一同位素质量: 437.19507098
• SMILES: c12c(c(cc(=O)n1CCN(Cc1occc1)CC2)OC)C(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccccc1OC)CCN(CC2)Cc1ccco1
• InChI: InChI=1S/C24H27N3O5/c1-30-20-8-4-3-6-17(20)15-25-24(29)23-19-9-10-26(16-18-7-5-13-32-18)11-12-27(19)22(28)14-21(23)31-2/h3-8,13-14H,9-12,15-16H2,1-2H3,(H,25,29)
• InChIKey: JISINYSCDYJOOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-2-ylmethyl)-9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-(furan-2-ylmethyl)-9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(2-furylmethyl)-9-methoxy-N-(2-methoxybenzyl)-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 14.688463
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6091532
• LogD (pH = 7.4): 0.7615444
• Log P: 0.9100048
• 摩尔折射率: 122.3689 cm^3
• 极化性: 45.95541 Å^3
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.4
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 5