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

• ChemBase编号: 449583
• 分子式: C26H29N3O4
• 平均质量: 447.52616
• 单一同位素质量: 447.21580642
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(cc1)C)OCCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccn2)cc(=O)n2c1CCN(CC2)Cc1ccc(cc1)C
• InChI: InChI=1S/C26H29N3O4/c1-19-6-8-20(9-7-19)18-28-13-10-22-25(26(31)32-2)23(17-24(30)29(22)15-14-28)33-16-11-21-5-3-4-12-27-21/h3-9,12,17H,10-11,13-16,18H2,1-2H3
• InChIKey: VOJXBEDWMAHFFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(4-methylphenyl)methyl]-7-oxo-9-[2-(pyridin-2-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(4-methylphenyl)methyl]-7-oxo-9-[2-(pyridin-2-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(4-methylbenzyl)-7-oxo-9-[2-(2-pyridinyl)ethoxy]-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): 0.13863678
• LogD (pH = 7.4): 2.0496767
• Log P: 2.584157
• 摩尔折射率: 128.6265 cm^3
• 极化性: 48.743183 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.34
• LOG S: -4.21
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 7