N-[2-(dimethylamino)ethyl]-8-fluoro-N-[(5-methylthiophen-2-yl)methyl]quinoline-2-carboxamide

• ChemBase编号: 372589
• 分子式: C20H22FN3OS
• 平均质量: 371.4715832
• 单一同位素质量: 371.14676156
• SMILES: n1c(C(=O)N(Cc2sc(cc2)C)CCN(C)C)ccc2c1c(F)ccc2
• Canonical SMILES: CN(CCN(C(=O)c1ccc2c(n1)c(F)ccc2)Cc1ccc(s1)C)C
• InChI: InChI=1S/C20H22FN3OS/c1-14-7-9-16(26-14)13-24(12-11-23(2)3)20(25)18-10-8-15-5-4-6-17(21)19(15)22-18/h4-10H,11-13H2,1-3H3
• InChIKey: XPFYRBJRPOGOTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-8-fluoro-N-[(5-methylthiophen-2-yl)methyl]quinoline-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-8-fluoro-N-[(5-methylthiophen-2-yl)methyl]quinoline-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-8-fluoro-N-[(5-methyl-2-thienyl)methyl]-2-quinolinecarboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 3.1609454
• Log P: 4.259305
• 摩尔折射率: 103.2734 cm^3
• 极化性: 40.173782 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4054751

Provided by Chembridge

• Log P: 3.08
• LOG S: -4.54
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0