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

• ChemBase编号: 415136
• 分子式: C26H27N3O5
• 平均质量: 461.50968
• 单一同位素质量: 461.19507098
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c(c(ccc1)C)C)CC2)OCc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(CC2)C(=O)c1cccc(c1C)C
• InChI: InChI=1S/C26H27N3O5/c1-17-6-4-8-20(18(17)2)25(31)28-11-9-21-24(26(32)33-3)22(14-23(30)29(21)13-12-28)34-16-19-7-5-10-27-15-19/h4-8,10,14-15H,9,11-13,16H2,1-3H3
• InChIKey: WJOCGPBHQYPGHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2,3-dimethylbenzoyl)-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(2,3-dimethylbenzoyl)-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(2,3-dimethylbenzoyl)-7-oxo-9-(3-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): 2.0759513
• LogD (pH = 7.4): 2.13487
• Log P: 2.1356893
• 摩尔折射率: 129.8196 cm^3
• 极化性: 48.22865 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: 2.22
• LOG S: -4.83
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 5