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

• ChemBase编号: 345613
• 分子式: C25H25FN2O4
• 平均质量: 436.4754032
• 单一同位素质量: 436.17983551
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(F)cc1)OCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccc2)cc(=O)n2c1CCN(CC2)Cc1ccc(cc1)F
• InChI: InChI=1S/C25H25FN2O4/c1-31-25(30)24-21-11-12-27(16-18-7-9-20(26)10-8-18)13-14-28(21)23(29)15-22(24)32-17-19-5-3-2-4-6-19/h2-10,15H,11-14,16-17H2,1H3
• InChIKey: IGORFFSMPQLABR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(benzyloxy)-3-[(4-fluorophenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-(benzyloxy)-3-[(4-fluorophenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-(benzyloxy)-3-(4-fluorobenzyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4485792
• LogD (pH = 7.4): 2.9149766
• Log P: 3.1126254
• 摩尔折射率: 121.7814 cm^3
• 极化性: 45.773426 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 4.15
• LOG S: -3.99
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6