methyl 3-[(2,5-dimethylphenyl)methyl]-7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 424164
• 分子式: C26H33N3O5
• 平均质量: 467.55732
• 单一同位素质量: 467.24202117
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(ccc(c1)C)C)CC2)OCCN1C(=O)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CCN(CC2)Cc1cc(C)ccc1C
• InChI: InChI=1S/C26H33N3O5/c1-18-6-7-19(2)20(15-18)17-27-10-8-21-25(26(32)33-3)22(16-24(31)29(21)12-11-27)34-14-13-28-9-4-5-23(28)30/h6-7,15-16H,4-5,8-14,17H2,1-3H3
• InChIKey: HOXJCHOEVZGYOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2,5-dimethylphenyl)methyl]-7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(2,5-dimethylphenyl)methyl]-7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(2,5-dimethylbenzyl)-7-oxo-9-[2-(2-oxo-1-pyrrolidinyl)ethoxy]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.837673
• LogD (pH = 7.4): 0.9353832
• Log P: 1.7448349
• 摩尔折射率: 132.2204 cm^3
• 极化性: 49.752377 Å^3

Provided by Chembridge

• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 0
• Log P: 2.9
• LOG S: -1.76