N-[2-(3,5-dimethoxyphenyl)ethyl]-7-fluoro-2-methylquinoline-4-carboxamide

• ChemBase编号: 753700
• 分子式: C21H21FN2O3
• 平均质量: 368.4014432
• 单一同位素质量: 368.15362076
• SMILES: c12c(c(C(=O)NCCc3cc(cc(c3)OC)OC)cc(n1)C)ccc(c2)F
• Canonical SMILES: COc1cc(CCNC(=O)c2cc(C)nc3c2ccc(c3)F)cc(c1)OC
• InChI: InChI=1S/C21H21FN2O3/c1-13-8-19(18-5-4-15(22)11-20(18)24-13)21(25)23-7-6-14-9-16(26-2)12-17(10-14)27-3/h4-5,8-12H,6-7H2,1-3H3,(H,23,25)
• InChIKey: JRMANMVMBGOLRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethoxyphenyl)ethyl]-7-fluoro-2-methylquinoline-4-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethoxyphenyl)ethyl]-7-fluoro-2-methylquinoline-4-carboxamide
• 别名: N-[2-(3,5-dimethoxyphenyl)ethyl]-7-fluoro-2-methyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.04446
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1758127
• LogD (pH = 7.4): 3.1770647
• Log P: 3.1770806
• 摩尔折射率: 101.0563 cm^3
• 极化性: 39.50229 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.72
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 6