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

• ChemBase编号: 436359
• 分子式: C24H29N3O5
• 平均质量: 439.50416
• 单一同位素质量: 439.21072104
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CC1CC1)CC2)OC)C(=O)NCc1cc(OC)ccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cccc(c1)OC)CCN(CC2)C(=O)CC1CC1
• InChI: InChI=1S/C24H29N3O5/c1-31-18-5-3-4-17(12-18)15-25-24(30)23-19-8-9-26(21(28)13-16-6-7-16)10-11-27(19)22(29)14-20(23)32-2/h3-5,12,14,16H,6-11,13,15H2,1-2H3,(H,25,30)
• InChIKey: AQHUYVVHXAPDBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-cyclopropylacetyl)-9-methoxy-N-[(3-methoxyphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-(2-cyclopropylacetyl)-9-methoxy-N-[(3-methoxyphenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(cyclopropylacetyl)-9-methoxy-N-(3-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: 14.893068
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.32057607
• LogD (pH = 7.4): 0.32057706
• Log P: 0.32057709
• 摩尔折射率: 121.6109 cm^3
• 极化性: 45.831795 Å^3
• 极化表面积: 88.18 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: 1.23
• LOG S: -4.14
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5