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

• ChemBase编号: 379764
• 分子式: C27H31N3O5
• 平均质量: 477.55214
• 单一同位素质量: 477.22637111
• SMILES: c12c(c(cc(=O)n1CCN(Cc1cc(c(cc1C)OC)C)CC2)OCc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(CC2)Cc1cc(C)c(cc1C)OC
• InChI: InChI=1S/C27H31N3O5/c1-18-13-23(33-3)19(2)12-21(18)16-29-9-7-22-26(27(32)34-4)24(14-25(31)30(22)11-10-29)35-17-20-6-5-8-28-15-20/h5-6,8,12-15H,7,9-11,16-17H2,1-4H3
• InChIKey: WOQDSRNTEWZKIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(4-methoxy-2,5-dimethylphenyl)methyl]-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-[(4-methoxy-2,5-dimethylphenyl)methyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(4-methoxy-2,5-dimethylbenzyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.2450103
• LogD (pH = 7.4): 2.0435774
• Log P: 2.6214225
• 摩尔折射率: 135.9537 cm^3
• 极化性: 51.26257 Å^3
• 极化表面积: 81.2 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: 7
• 质子供体: 0
• Log P: 3.38
• LOG S: -3.8
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 6