8-fluoro-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-2-carboxamide

• ChemBase编号: 728667
• 分子式: C17H16FN3OS
• 平均质量: 329.3918432
• 单一同位素质量: 329.09981137
• SMILES: n1c(C(=O)N(CCc2c(ncs2)C)C)ccc2c1c(F)ccc2
• Canonical SMILES: CN(C(=O)c1ccc2c(n1)c(F)ccc2)CCc1scnc1C
• InChI: InChI=1S/C17H16FN3OS/c1-11-15(23-10-19-11)8-9-21(2)17(22)14-7-6-12-4-3-5-13(18)16(12)20-14/h3-7,10H,8-9H2,1-2H3
• InChIKey: IHHJFWYVFSPQAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-2-carboxamide
• 别名: 8-fluoro-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.892854
• LogD (pH = 7.4): 2.8931777
• Log P: 2.8931818
• 摩尔折射率: 87.7575 cm^3
• 极化性: 34.098186 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 1.69
• LOG S: -3.04
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4