methyl 3-(4-fluorobenzoyl)-9-[2-(morpholin-4-yl)ethoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 565781
• 分子式: C24H28FN3O6
• 平均质量: 473.4940232
• 单一同位素质量: 473.19621385
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1ccc(cc1)F)CC2)OCCN1CCOCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCOCC2)cc(=O)n2c1CCN(CC2)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C24H28FN3O6/c1-32-24(31)22-19-6-7-27(23(30)17-2-4-18(25)5-3-17)8-9-28(19)21(29)16-20(22)34-15-12-26-10-13-33-14-11-26/h2-5,16H,6-15H2,1H3
• InChIKey: WQTRWGFPKHWFGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(4-fluorobenzoyl)-9-[2-(morpholin-4-yl)ethoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(4-fluorobenzoyl)-9-[2-(morpholin-4-yl)ethoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(4-fluorobenzoyl)-9-[2-(4-morpholinyl)ethoxy]-7-oxo-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): -0.6275959
• LogD (pH = 7.4): 0.4746888
• Log P: 0.5448919
• 摩尔折射率: 124.5915 cm^3
• 极化性: 46.468826 Å^3
• 极化表面积: 88.62 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: 1.34
• LOG S: -2.0
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 6