methyl 3-(2-ethylbutyl)-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: 319657
• 分子式: C24H36N4O4
• 平均质量: 444.56704
• 单一同位素质量: 444.27365565
• SMILES: c12c(c(cc(=O)n1CCN(CC2)CC(CC)CC)OCCCc1cn(nc1)C)C(=O)OC
• Canonical SMILES: CCC(CN1CCc2n(CC1)c(=O)cc(c2C(=O)OC)OCCCc1cnn(c1)C)CC
• InChI: InChI=1S/C24H36N4O4/c1-5-18(6-2)17-27-10-9-20-23(24(30)31-4)21(14-22(29)28(20)12-11-27)32-13-7-8-19-15-25-26(3)16-19/h14-16,18H,5-13,17H2,1-4H3
• InChIKey: VCOGCKCYDOQUPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-ethylbutyl)-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-(2-ethylbutyl)-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-(2-ethylbutyl)-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): -0.28332028
• LogD (pH = 7.4): 1.4774472
• Log P: 2.5399806
• 摩尔折射率: 138.158 cm^3
• 极化性: 47.91731 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.03
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 8