2-(dimethylamino)-N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-2-(4-methylphenyl)acetamide

• ChemBase编号: 507833
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: n1c(c(sc1CC)CNC(=O)C(c1ccc(cc1)C)N(C)C)C
• Canonical SMILES: CCc1nc(c(s1)CNC(=O)C(c1ccc(cc1)C)N(C)C)C
• InChI: InChI=1S/C18H25N3OS/c1-6-16-20-13(3)15(23-16)11-19-18(22)17(21(4)5)14-9-7-12(2)8-10-14/h7-10,17H,6,11H2,1-5H3,(H,19,22)
• InChIKey: OKPNELPEBWJKCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.957096
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1288677
• LogD (pH = 7.4): 2.71445
• Log P: 3.005413
• 摩尔折射率: 95.4549 cm^3
• 极化性: 36.75502 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.48
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6