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

• ChemBase编号: 510602
• 分子式: C24H22ClN3O5
• 平均质量: 467.90158
• 单一同位素质量: 467.1247985
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1ccc(cc1)Cl)CC2)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C24H22ClN3O5/c1-32-24(31)22-19-9-11-27(23(30)16-5-7-17(25)8-6-16)12-13-28(19)21(29)14-20(22)33-15-18-4-2-3-10-26-18/h2-8,10,14H,9,11-13,15H2,1H3
• InChIKey: PWEGZFPUQJKNSI-UHFFFAOYSA-N

名称和登记号

名称

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

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7864888
• LogD (pH = 7.4): 1.7942631
• Log P: 1.7943631
• 摩尔折射率: 124.0198 cm^3
• 极化性: 46.61682 Å^3
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.06
• LOG S: -4.98
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 5