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

• ChemBase编号: 765436
• 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)c1cc(OC)ccc1)CC2)OCc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(CC2)C(=O)c1cccc(c1)OC
• InChI: InChI=1S/C25H25N3O6/c1-32-19-7-3-6-18(13-19)24(30)27-10-8-20-23(25(31)33-2)21(14-22(29)28(20)12-11-27)34-16-17-5-4-9-26-15-17/h3-7,9,13-15H,8,10-12,16H2,1-2H3
• InChIKey: UQOYHQXGPKIARU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(3-methoxybenzoyl)-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-(3-methoxybenzoyl)-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(3-methoxybenzoyl)-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): 0.89143753
• LogD (pH = 7.4): 0.95035607
• Log P: 0.95117533
• 摩尔折射率: 126.2004 cm^3
• 极化性: 47.243973 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: -3.59
• 极化表面积: 99.96 Å^2
• 可自由旋转的化学键: 5