8-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]quinoline-2-carboxamide

• ChemBase编号: 709934
• 分子式: C16H14ClN3OS
• 平均质量: 331.81986
• 单一同位素质量: 331.05461076
• SMILES: n1c(C(=O)N(Cc2nc(sc2)C)C)ccc2c1c(Cl)ccc2
• Canonical SMILES: Cc1scc(n1)CN(C(=O)c1ccc2c(n1)c(Cl)ccc2)C
• InChI: InChI=1S/C16H14ClN3OS/c1-10-18-12(9-22-10)8-20(2)16(21)14-7-6-11-4-3-5-13(17)15(11)19-14/h3-7,9H,8H2,1-2H3
• InChIKey: LDXZZKMULKCGGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]quinoline-2-carboxamide
• IUPAC传统名: 8-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]quinoline-2-carboxamide
• 别名: 8-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]quinoline-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0056083
• LogD (pH = 7.4): 3.006578
• Log P: 3.0065904
• 摩尔折射率: 87.0234 cm^3
• 极化性: 34.482586 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.89
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3