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

• ChemBase编号: 455558
• 分子式: C25H24FN3O5
• 平均质量: 465.4735632
• 单一同位素质量: 465.1699991
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cc1c(F)cccc1)CC2)OCc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(CC2)C(=O)Cc1ccccc1F
• InChI: InChI=1S/C25H24FN3O5/c1-33-25(32)24-20-8-10-28(22(30)13-18-6-2-3-7-19(18)26)11-12-29(20)23(31)14-21(24)34-16-17-5-4-9-27-15-17/h2-7,9,14-15H,8,10-13,16H2,1H3
• InChIKey: VCVMAGMFZCSVMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-(2-fluorophenyl)acetyl]-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-[2-(2-fluorophenyl)acetyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(2-fluorophenyl)acetyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1719762
• LogD (pH = 7.4): 1.2308947
• Log P: 1.2317139
• 摩尔折射率: 124.005 cm^3
• 极化性: 46.462967 Å^3
• 极化表面积: 89.04 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: 6
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.09
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 6