2-(dimethylamino)-2-(3-methylphenyl)-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}acetamide

• ChemBase编号: 493177
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: n1c(scc1CCNC(=O)C(c1cc(ccc1)C)N(C)C)c1ccncc1
• Canonical SMILES: Cc1cccc(c1)C(C(=O)NCCc1csc(n1)c1ccncc1)N(C)C
• InChI: InChI=1S/C21H24N4OS/c1-15-5-4-6-17(13-15)19(25(2)3)20(26)23-12-9-18-14-27-21(24-18)16-7-10-22-11-8-16/h4-8,10-11,13-14,19H,9,12H2,1-3H3,(H,23,26)
• InChIKey: VOCMPBQDRANXSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-methylphenyl)-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-methylphenyl)-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}acetamide
• 别名: 2-(dimethylamino)-2-(3-methylphenyl)-N-{2-[2-(4-pyridinyl)-1,3-thiazol-4-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.155304
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1836548
• LogD (pH = 7.4): 2.7619393
• Log P: 3.0435853
• 摩尔折射率: 119.1336 cm^3
• 极化性: 42.623714 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.87
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7