N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-7-fluoro-2-methylquinoline-4-carboxamide

• ChemBase编号: 553738
• 分子式: C18H18FN3OS
• 平均质量: 343.4184232
• 单一同位素质量: 343.11546143
• SMILES: c12c(c(C(=O)NCCc3nc(sc3)CC)cc(n1)C)ccc(c2)F
• Canonical SMILES: CCc1scc(n1)CCNC(=O)c1cc(C)nc2c1ccc(c2)F
• InChI: InChI=1S/C18H18FN3OS/c1-3-17-22-13(10-24-17)6-7-20-18(23)15-8-11(2)21-16-9-12(19)4-5-14(15)16/h4-5,8-10H,3,6-7H2,1-2H3,(H,20,23)
• InChIKey: OJHJEZOJFFIPRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.043673
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0018506
• LogD (pH = 7.4): 3.0046048
• Log P: 3.00464
• 摩尔折射率: 91.8281 cm^3
• 极化性: 35.851868 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.28
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5