methyl 3-[2-(2-fluorophenyl)acetyl]-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: 354675
• 分子式: C25H30FN3O6
• 平均质量: 487.5206032
• 单一同位素质量: 487.21186392
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cc1c(F)cccc1)CC2)OCCN1CCOCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCOCC2)cc(=O)n2c1CCN(CC2)C(=O)Cc1ccccc1F
• InChI: InChI=1S/C25H30FN3O6/c1-33-25(32)24-20-6-7-28(22(30)16-18-4-2-3-5-19(18)26)8-9-29(20)23(31)17-21(24)35-15-12-27-10-13-34-14-11-27/h2-5,17H,6-16H2,1H3
• InChIKey: FLIHLDQUQJLVEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-(2-fluorophenyl)acetyl]-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-[2-(2-fluorophenyl)acetyl]-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-[(2-fluorophenyl)acetyl]-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

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.6474304
• LogD (pH = 7.4): 0.4548542
• Log P: 0.5250573
• 摩尔折射率: 128.6429 cm^3
• 极化性: 48.503716 Å^3
• 极化表面积: 88.62 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 0
• Log P: 2.97
• LOG S: -1.9
• 极化表面积: 90.31 Å^2