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

• ChemBase编号: 475785
• 分子式: C25H27FN4O5
• 平均质量: 482.5040832
• 单一同位素质量: 482.1965482
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1cc(F)ccc1)CC2)OCCCc1cn(nc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2cnn(c2)C)cc(=O)n2c1CCN(CC2)C(=O)c1cccc(c1)F
• InChI: InChI=1S/C25H27FN4O5/c1-28-16-17(15-27-28)5-4-12-35-21-14-22(31)30-11-10-29(9-8-20(30)23(21)25(33)34-2)24(32)18-6-3-7-19(26)13-18/h3,6-7,13-16H,4-5,8-12H2,1-2H3
• InChIKey: FZTZHPNXLWQIPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(3-fluorobenzoyl)-9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(3-fluorobenzoyl)-9-[3-(1-methylpyrazol-4-yl)propoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(3-fluorobenzoyl)-9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6301872
• LogD (pH = 7.4): 1.6303093
• Log P: 1.6303109
• 摩尔折射率: 140.3699 cm^3
• 极化性: 47.525875 Å^3
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.58
• LOG S: -5.5
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 7