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

• ChemBase编号: 772909
• 分子式: C19H20FN3OS
• 平均质量: 357.4450032
• 单一同位素质量: 357.1311115
• SMILES: c1(nc(sc1C)C)C(N(C(=O)c1c2c(nc(c1)C)cc(cc2)F)C)C
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N(C(c1nc(sc1C)C)C)C)C
• InChI: InChI=1S/C19H20FN3OS/c1-10-8-16(15-7-6-14(20)9-17(15)21-10)19(24)23(5)11(2)18-12(3)25-13(4)22-18/h6-9,11H,1-5H3
• InChIKey: VRNSHXJGLFKYCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.500989
• LogD (pH = 7.4): 3.505337
• Log P: 3.5053926
• 摩尔折射率: 96.9487 cm^3
• 极化性: 37.609276 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: 2.64
• LOG S: -4.06
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3