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

• ChemBase编号: 773921
• 分子式: C18H18FN3OS
• 平均质量: 343.4184232
• 单一同位素质量: 343.11546143
• SMILES: c1(C(=O)N(CCc2c(ncs2)C)C)c2c(nc(c1)C)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N(CCc1scnc1C)C)C
• InChI: InChI=1S/C18H18FN3OS/c1-11-8-15(14-5-4-13(19)9-16(14)21-11)18(23)22(3)7-6-17-12(2)20-10-24-17/h4-5,8-10H,6-7H2,1-3H3
• InChIKey: YVPSSIRUMDWABA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N,2-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-N,2-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-4-carboxamide
• 别名: 7-fluoro-N,2-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6372063
• LogD (pH = 7.4): 2.6386828
• Log P: 2.6387017
• 摩尔折射率: 92.721 cm^3
• 极化性: 35.850273 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: 2.04
• LOG S: -3.45
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4