7-fluoro-N,2-dimethyl-N-[(5-methylthiophen-2-yl)methyl]quinoline-4-carboxamide

• ChemBase编号: 413541
• 分子式: C18H17FN2OS
• 平均质量: 328.4037832
• 单一同位素质量: 328.10456239
• SMILES: c1(C(=O)N(Cc2sc(cc2)C)C)c2c(nc(c1)C)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N(Cc1ccc(s1)C)C)C
• InChI: InChI=1S/C18H17FN2OS/c1-11-8-16(15-7-5-13(19)9-17(15)20-11)18(22)21(3)10-14-6-4-12(2)23-14/h4-9H,10H2,1-3H3
• InChIKey: BGSKDYMNNSDZGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9850397
• LogD (pH = 7.4): 3.986166
• Log P: 3.9861803
• 摩尔折射率: 90.2178 cm^3
• 极化性: 34.878834 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.22
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3