methyl 3-[4-(methoxycarbonyl)benzoyl]-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 544306
• 分子式: C26H25N3O7
• 平均质量: 491.4926
• 单一同位素质量: 491.16925016
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1ccc(C(=O)OC)cc1)CC2)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C26H25N3O7/c1-34-25(32)18-8-6-17(7-9-18)24(31)28-12-10-20-23(26(33)35-2)21(15-22(30)29(20)14-13-28)36-16-19-5-3-4-11-27-19/h3-9,11,15H,10,12-14,16H2,1-2H3
• InChIKey: JCOWNDIKOVXFEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[4-(methoxycarbonyl)benzoyl]-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[4-(methoxycarbonyl)benzoyl]-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[4-(methoxycarbonyl)benzoyl]-7-oxo-9-(2-pyridinylmethoxy)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• Log P: 1.1937954
• 摩尔折射率: 131.2403 cm^3
• 极化性: 49.17854 Å^3
• 极化表面积: 115.34 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1859211
• LogD (pH = 7.4): 1.1936953

Provided by Chembridge

• Log P: 1.38
• LOG S: -4.66
• 极化表面积: 117.03 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 8
• 质子供体: 0