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

• ChemBase编号: 673623
• 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)Cc1cscc1)CC2)OCCCc1cn(nc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2cnn(c2)C)cc(=O)n2c1CCN(CC2)C(=O)Cc1cscc1
• InChI: InChI=1S/C24H28N4O5S/c1-26-15-18(14-25-26)4-3-10-33-20-13-22(30)28-9-8-27(21(29)12-17-6-11-34-16-17)7-5-19(28)23(20)24(31)32-2/h6,11,13-16H,3-5,7-10,12H2,1-2H3
• InChIKey: PPXUSAKGXFLZNQ-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-(thiophen-3-yl)acetyl]-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-(thiophen-3-yl)acetyl]-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-(3-thienylacetyl)-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): 1.2480927
• LogD (pH = 7.4): 1.2482147
• Log P: 1.2482163
• 摩尔折射率: 141.3107 cm^3
• 极化性: 48.553177 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: 2.95
• LOG S: -5.02
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 8