2-(dimethyl-1,3-thiazol-4-yl)-N-[(4-methylphenyl)(pyridin-4-yl)methyl]acetamide

• ChemBase编号: 513524
• 分子式: C20H21N3OS
• 平均质量: 351.46524
• 单一同位素质量: 351.14053331
• SMILES: c1(nc(sc1C)C)CC(=O)NC(c1ccc(cc1)C)c1ccncc1
• Canonical SMILES: Cc1ccc(cc1)C(c1ccncc1)NC(=O)Cc1nc(sc1C)C
• InChI: InChI=1S/C20H21N3OS/c1-13-4-6-16(7-5-13)20(17-8-10-21-11-9-17)23-19(24)12-18-14(2)25-15(3)22-18/h4-11,20H,12H2,1-3H3,(H,23,24)
• InChIKey: MFCNOIROJTWXNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-4-yl)-N-[(4-methylphenyl)(pyridin-4-yl)methyl]acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-4-yl)-N-[(4-methylphenyl)(pyridin-4-yl)methyl]acetamide
• 别名: 2-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[(4-methylphenyl)(pyridin-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.859802
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5343215
• LogD (pH = 7.4): 3.6441293
• Log P: 3.6457584
• 摩尔折射率: 100.1976 cm^3
• 极化性: 38.3975 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -2.56
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5