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

• ChemBase编号: 415069
• 分子式: C25H25N3O6
• 平均质量: 463.4825
• 单一同位素质量: 463.17433554
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1ccc(cc1)OC)CC2)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCn2c(CC1)c(C(=O)OC)c(cc2=O)OCc1ccccn1
• InChI: InChI=1S/C25H25N3O6/c1-32-19-8-6-17(7-9-19)24(30)27-12-10-20-23(25(31)33-2)21(15-22(29)28(20)14-13-27)34-16-18-5-3-4-11-26-18/h3-9,11,15H,10,12-14,16H2,1-2H3
• InChIKey: HJVSCYONRPTCDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(4-methoxybenzoyl)-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-(4-methoxybenzoyl)-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(4-methoxybenzoyl)-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): 1.0247728
• LogD (pH = 7.4): 1.0325471
• Log P: 1.0326473
• 摩尔折射率: 125.6782 cm^3
• 极化性: 47.244476 Å^3
• 极化表面积: 98.27 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: 7
• 质子供体: 0
• Log P: 1.49
• LOG S: -3.98
• 极化表面积: 99.96 Å^2
• 可自由旋转的化学键: 5