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

• ChemBase编号: 456303
• 分子式: C26H23FN2O2S
• 平均质量: 446.5364232
• 单一同位素质量: 446.14642721
• SMILES: n1c(c(CN(C(=O)Cc2cscc2)C2CC2)cc2c1cc(cc2)F)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2cc(F)ccc2cc1CN(C(=O)Cc1ccsc1)C1CC1
• InChI: InChI=1S/C26H23FN2O2S/c1-31-23-8-3-18(4-9-23)26-20(13-19-2-5-21(27)14-24(19)28-26)15-29(22-6-7-22)25(30)12-17-10-11-32-16-17/h2-5,8-11,13-14,16,22H,6-7,12,15H2,1H3
• InChIKey: CSSYKMSGMCECQF-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}-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-cyclopropyl-N-{[7-fluoro-2-(4-methoxyphenyl)quinolin-3-yl]methyl}-2-(thiophen-3-yl)acetamide
• 别名: N-cyclopropyl-N-{[7-fluoro-2-(4-methoxyphenyl)-3-quinolinyl]methyl}-2-(3-thienyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.3958783
• LogD (pH = 7.4): 5.397622
• Log P: 5.397644
• 摩尔折射率: 123.2759 cm^3
• 极化性: 49.827034 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.43
• LOG S: -5.59
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6