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

• ChemBase编号: 818090
• 分子式: C24H28N4O5S
• 平均质量: 484.56792
• 单一同位素质量: 484.17804102
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCc1cn(nc1)C)CC2)OCCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(CC2)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C24H28N4O5S/c1-26-16-17(15-25-26)5-6-21(29)27-9-7-19-23(24(31)32-2)20(14-22(30)28(19)11-10-27)33-12-8-18-4-3-13-34-18/h3-4,13-16H,5-12H2,1-2H3
• InChIKey: LIJAGISNSOSFHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-7-oxo-9-[2-(thiophen-2-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[3-(1-methylpyrazol-4-yl)propanoyl]-7-oxo-9-[2-(thiophen-2-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-7-oxo-9-[2-(2-thienyl)ethoxy]-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): 1.3805524
• LogD (pH = 7.4): 1.3806545
• Log P: 1.3806556
• 摩尔折射率: 141.2052 cm^3
• 极化性: 48.55172 Å^3
• 极化表面积: 93.97 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: 1.25
• LOG S: -4.97
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 8