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

• ChemBase编号: 427055
• 分子式: C28H36N4O4
• 平均质量: 492.60984
• 单一同位素质量: 492.27365565
• SMILES: c12c(c(cc(=O)n1CCN(Cc1cc(c(cc1C)C)C)CC2)OCCCc1cn(nc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2cnn(c2)C)cc(=O)n2c1CCN(CC2)Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C28H36N4O4/c1-19-13-21(3)23(14-20(19)2)18-31-9-8-24-27(28(34)35-5)25(15-26(33)32(24)11-10-31)36-12-6-7-22-16-29-30(4)17-22/h13-17H,6-12,18H2,1-5H3
• InChIKey: DJKTWOLUSCWQHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-7-oxo-3-[(2,4,5-trimethylphenyl)methyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-[3-(1-methylpyrazol-4-yl)propoxy]-7-oxo-3-[(2,4,5-trimethylphenyl)methyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-7-oxo-3-(2,4,5-trimethylbenzyl)-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): 1.0873829
• LogD (pH = 7.4): 2.8606095
• Log P: 3.6712775
• 摩尔折射率: 154.948 cm^3
• 极化性: 53.584015 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.0
• LOG S: -5.58
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 8