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

• ChemBase编号: 372811
• 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)OCc1ccncc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccncc2)cc(=O)n2c1CCN(CC2)Cc1cc(C)ccc1C
• InChI: InChI=1S/C26H29N3O4/c1-18-4-5-19(2)21(14-18)16-28-11-8-22-25(26(31)32-3)23(15-24(30)29(22)13-12-28)33-17-20-6-9-27-10-7-20/h4-7,9-10,14-15H,8,11-13,16-17H2,1-3H3
• InChIKey: CXGZITFUCBIPMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2,5-dimethylphenyl)methyl]-7-oxo-9-(pyridin-4-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-4-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(2,5-dimethylbenzyl)-7-oxo-9-(4-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): 0.092313066
• LogD (pH = 7.4): 1.9681138
• Log P: 2.7790937
• 摩尔折射率: 129.4905 cm^3
• 极化性: 48.737606 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: -3.86
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6