N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2,6-dimethylquinoline-3-carboxamide

• ChemBase编号: 389006
• 分子式: C18H19N3OS
• 平均质量: 325.42796
• 单一同位素质量: 325.12488324
• SMILES: c1(c(nc2c(c1)cc(cc2)C)C)C(=O)NCc1nc(cs1)CC
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1cc2cc(C)ccc2nc1C
• InChI: InChI=1S/C18H19N3OS/c1-4-14-10-23-17(21-14)9-19-18(22)15-8-13-7-11(2)5-6-16(13)20-12(15)3/h5-8,10H,4,9H2,1-3H3,(H,19,22)
• InChIKey: DILHFXFSYNQYHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2,6-dimethylquinoline-3-carboxamide
• IUPAC传统名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2,6-dimethylquinoline-3-carboxamide
• 别名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2,6-dimethylquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.370053
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1225696
• LogD (pH = 7.4): 3.1381445
• Log P: 3.1383467
• 摩尔折射率: 91.9535 cm^3
• 极化性: 36.110977 Å^3
• 极化表面积: 54.88 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: 3.49
• LOG S: -4.55
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4