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

• ChemBase编号: 466988
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: c12c(c(cc(=O)n1CCN(CC2)CCC)OC)C(=O)NCc1c(OC)cccc1
• Canonical SMILES: CCCN1CCc2n(CC1)c(=O)cc(c2C(=O)NCc1ccccc1OC)OC
• InChI: InChI=1S/C22H29N3O4/c1-4-10-24-11-9-17-21(19(29-3)14-20(26)25(17)13-12-24)22(27)23-15-16-7-5-6-8-18(16)28-2/h5-8,14H,4,9-13,15H2,1-3H3,(H,23,27)
• InChIKey: KNJLXQZVYFYWBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.170641
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.970924
• LogD (pH = 7.4): 0.6596928
• Log P: 1.0046154
• 摩尔折射率: 114.638 cm^3
• 极化性: 43.167828 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3