N-cyclopropyl-N-{[7-fluoro-2-(4-methoxyphenyl)quinolin-3-yl]methyl}-3-methylthiophene-2-carboxamide

• ChemBase编号: 507961
• 分子式: C26H23FN2O2S
• 平均质量: 446.5364232
• 单一同位素质量: 446.14642721
• SMILES: C(=O)(N(Cc1c(nc2c(c1)ccc(c2)F)c1ccc(cc1)OC)C1CC1)c1c(ccs1)C
• Canonical SMILES: COc1ccc(cc1)c1nc2cc(F)ccc2cc1CN(C(=O)c1sccc1C)C1CC1
• InChI: InChI=1S/C26H23FN2O2S/c1-16-11-12-32-25(16)26(30)29(21-7-8-21)15-19-13-18-3-6-20(27)14-23(18)28-24(19)17-4-9-22(31-2)10-5-17/h3-6,9-14,21H,7-8,15H2,1-2H3
• InChIKey: UGKCTSBKGWGRNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[7-fluoro-2-(4-methoxyphenyl)quinolin-3-yl]methyl}-3-methylthiophene-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-{[7-fluoro-2-(4-methoxyphenyl)quinolin-3-yl]methyl}-3-methylthiophene-2-carboxamide
• 别名: N-cyclopropyl-N-{[7-fluoro-2-(4-methoxyphenyl)-3-quinolinyl]methyl}-3-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.061574
• LogD (pH = 7.4): 6.0633173
• Log P: 6.0633397
• 摩尔折射率: 124.0498 cm^3
• 极化性: 49.54154 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.32
• LOG S: -4.72
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5