N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-3-(2-methylphenyl)-3-phenylpropanamide

• ChemBase编号: 486696
• 分子式: C22H25N3OS
• 平均质量: 379.5184
• 单一同位素质量: 379.17183344
• SMILES: c1(nc(cs1)CNC(=O)CC(c1c(C)cccc1)c1ccccc1)N(C)C
• Canonical SMILES: O=C(CC(c1ccccc1C)c1ccccc1)NCc1csc(n1)N(C)C
• InChI: InChI=1S/C22H25N3OS/c1-16-9-7-8-12-19(16)20(17-10-5-4-6-11-17)13-21(26)23-14-18-15-27-22(24-18)25(2)3/h4-12,15,20H,13-14H2,1-3H3,(H,23,26)
• InChIKey: GMDCLDREERGATJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 3.19
• LOG S: -4.69
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 2
• 质子供体: 1

JChem

• 摩尔折射率: 111.571 cm^3
• 极化性: 42.44013 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.446023
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.6631584
• LogD (pH = 7.4): 4.663567
• Log P: 4.6635723