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

• ChemBase编号: 397669
• 分子式: C26H28N4O5
• 平均质量: 476.52432
• 单一同位素质量: 476.20597002
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c(N(C)C)cccc1)CC2)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)c1ccccc1N(C)C
• InChI: InChI=1S/C26H28N4O5/c1-28(2)20-10-5-4-9-19(20)25(32)29-13-11-21-24(26(33)34-3)22(16-23(31)30(21)15-14-29)35-17-18-8-6-7-12-27-18/h4-10,12,16H,11,13-15,17H2,1-3H3
• InChIKey: ZWCVMKPVOSYJEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-(dimethylamino)benzoyl]-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[2-(dimethylamino)benzoyl]-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[2-(dimethylamino)benzoyl]-7-oxo-9-(2-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): 1.2901537
• LogD (pH = 7.4): 1.2982581
• Log P: 1.2983624
• 摩尔折射率: 133.6436 cm^3
• 极化性: 49.531483 Å^3
• 极化表面积: 92.28 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: 1.75
• LOG S: -4.89
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 5