methyl 3-[(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: 315920
• 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(Cc1c(ccc(c1)C)C)CC2)OCc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(CC2)Cc1cc(C)ccc1C
• InChI: InChI=1S/C26H29N3O4/c1-18-6-7-19(2)21(13-18)16-28-10-8-22-25(26(31)32-3)23(14-24(30)29(22)12-11-28)33-17-20-5-4-9-27-15-20/h4-7,9,13-15H,8,10-12,16-17H2,1-3H3
• InChIKey: RGFCTMKTGBVJEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(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-[(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-(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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.13684817
• LogD (pH = 7.4): 1.9688228
• Log P: 2.7790937
• 摩尔折射率: 129.4905 cm^3
• 极化性: 48.737938 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.46
• LOG S: -3.77
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6