1-methyl-2-oxo-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 710854
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(nc(cs1)CNC(=O)C1c2c(N(C(=O)C1)C)cccc2)N1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(c2c1cccc2)C)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C19H22N4O2S/c1-22-16-7-3-2-6-14(16)15(10-17(22)24)18(25)20-11-13-12-26-19(21-13)23-8-4-5-9-23/h2-3,6-7,12,15H,4-5,8-11H2,1H3,(H,20,25)
• InChIKey: GVLBTGBHECLFJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-oxo-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 1-methyl-2-oxo-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-3,4-dihydroquinoline-4-carboxamide
• 别名: 1-methyl-2-oxo-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.699325
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6826134
• LogD (pH = 7.4): 1.6829871
• Log P: 1.682992
• 摩尔折射率: 101.0023 cm^3
• 极化性: 38.21626 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.25
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4