methyl 3-cyclohexanecarbonyl-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: 444865
• 分子式: C25H34N4O5
• 平均质量: 470.56126
• 单一同位素质量: 470.25292021
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C1CCCCC1)CC2)OCCCc1cn(nc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2cnn(c2)C)cc(=O)n2c1CCN(CC2)C(=O)C1CCCCC1
• InChI: InChI=1S/C25H34N4O5/c1-27-17-18(16-26-27)7-6-14-34-21-15-22(30)29-13-12-28(24(31)19-8-4-3-5-9-19)11-10-20(29)23(21)25(32)33-2/h15-17,19H,3-14H2,1-2H3
• InChIKey: QPQLUSVMMJVZSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-cyclohexanecarbonyl-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-cyclohexanecarbonyl-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-(cyclohexylcarbonyl)-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): 1.7468119
• LogD (pH = 7.4): 1.7469351
• Log P: 1.7469367
• 摩尔折射率: 140.6852 cm^3
• 极化性: 48.75268 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: 1.69
• LOG S: -4.71
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 7