N-[2-(dimethylamino)ethyl]-3-fluoro-N-{[2-(4-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}benzamide

• ChemBase编号: 689946
• 分子式: C29H30FN3O2S
• 平均质量: 503.6308032
• 单一同位素质量: 503.20427644
• SMILES: n1c(c(CN(C(=O)c2cc(F)ccc2)CCN(C)C)cc2c1cc(SC)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2cc(SC)ccc2cc1CN(C(=O)c1cccc(c1)F)CCN(C)C
• InChI: InChI=1S/C29H30FN3O2S/c1-32(2)14-15-33(29(34)22-6-5-7-24(30)17-22)19-23-16-21-10-13-26(36-4)18-27(21)31-28(23)20-8-11-25(35-3)12-9-20/h5-13,16-18H,14-15,19H2,1-4H3
• InChIKey: MTUZZCYWYLFOHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3-fluoro-N-{[2-(4-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}benzamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-fluoro-N-{[2-(4-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}benzamide
• 别名: N-[2-(dimethylamino)ethyl]-3-fluoro-N-{[2-(4-methoxyphenyl)-7-(methylthio)-3-quinolinyl]methyl}benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.961954
• LogD (pH = 7.4): 4.7198877
• Log P: 5.818334
• 摩尔折射率: 145.6855 cm^3
• 极化性: 58.135437 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.78
• LOG S: -4.97
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6