N-[2-(dimethylamino)ethyl]-2-methyl-N-{[8-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 671544
• 分子式: C27H30N4OS
• 平均质量: 458.6183
• 单一同位素质量: 458.2140326
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1c(nc2c(c1)cccc2C)c1cc(ccc1)C)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)c1csc(n1)C)Cc1cc2cccc(c2nc1c1cccc(c1)C)C)C
• InChI: InChI=1S/C27H30N4OS/c1-18-8-6-10-21(14-18)26-23(15-22-11-7-9-19(2)25(22)29-26)16-31(13-12-30(4)5)27(32)24-17-33-20(3)28-24/h6-11,14-15,17H,12-13,16H2,1-5H3
• InChIKey: XSCTXFCZYUKTPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-2-methyl-N-{[8-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-2-methyl-N-{[8-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}-1,3-thiazole-4-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-2-methyl-N-{[8-methyl-2-(3-methylphenyl)-3-quinolinyl]methyl}-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5407302
• LogD (pH = 7.4): 4.301193
• Log P: 5.3996367
• 摩尔折射率: 135.6065 cm^3
• 极化性: 54.185474 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 5.21
• LOG S: -4.25
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6