N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-8-fluoro-N-methylquinoline-2-carboxamide

• ChemBase编号: 445533
• 分子式: C18H18FN3OS
• 平均质量: 343.4184232
• 单一同位素质量: 343.11546143
• SMILES: c1(nc(sc1C)C)C(N(C(=O)c1nc2c(F)cccc2cc1)C)C
• Canonical SMILES: Cc1sc(c(n1)C(N(C(=O)c1ccc2c(n1)c(F)ccc2)C)C)C
• InChI: InChI=1S/C18H18FN3OS/c1-10(16-11(2)24-12(3)20-16)22(4)18(23)15-9-8-13-6-5-7-14(19)17(13)21-15/h5-10H,1-4H3
• InChIKey: NAOVTMZQAXKBGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7565897
• LogD (pH = 7.4): 3.7598312
• Log P: 3.7598727
• 摩尔折射率: 91.9852 cm^3
• 极化性: 35.856827 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: 2.29
• LOG S: -3.66
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3