7-fluoro-N-[4-(4-methoxyphenyl)butan-2-yl]-2-methylquinoline-4-carboxamide

• ChemBase编号: 436419
• 分子式: C22H23FN2O2
• 平均质量: 366.4286232
• 单一同位素质量: 366.17435621
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)F)NC(CCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCC(NC(=O)c1cc(C)nc2c1ccc(c2)F)C
• InChI: InChI=1S/C22H23FN2O2/c1-14(4-5-16-6-9-18(27-3)10-7-16)25-22(26)20-12-15(2)24-21-13-17(23)8-11-19(20)21/h6-14H,4-5H2,1-3H3,(H,25,26)
• InChIKey: SYOYJQWHJVUZLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.140088
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1946445
• LogD (pH = 7.4): 4.19588
• Log P: 4.1958957
• 摩尔折射率: 103.6129 cm^3
• 极化性: 40.668114 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 4.48
• LOG S: -5.7
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6