2-(dimethyl-1,3-thiazol-5-yl)-N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]acetamide

• ChemBase编号: 582122
• 分子式: C21H23N3OS
• 平均质量: 365.49182
• 单一同位素质量: 365.15618337
• SMILES: c1(sc(nc1C)C)CC(=O)NC(c1c(ccc(c1)C)C)c1cnccc1
• Canonical SMILES: O=C(NC(c1cc(C)ccc1C)c1cccnc1)Cc1sc(nc1C)C
• InChI: InChI=1S/C21H23N3OS/c1-13-7-8-14(2)18(10-13)21(17-6-5-9-22-12-17)24-20(25)11-19-15(3)23-16(4)26-19/h5-10,12,21H,11H2,1-4H3,(H,24,25)
• InChIKey: YYLOFQAOGIJZIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.920602
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3252885
• LogD (pH = 7.4): 3.3903685
• Log P: 3.3912783
• 摩尔折射率: 104.9301 cm^3
• 极化性: 40.159733 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: 2.91
• LOG S: -3.05
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5