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

• ChemBase编号: 862192
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: n1c(scc1CC)CCNC(=O)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: CCc1csc(n1)CCNC(=O)C(c1cccc(c1)C)N(C)C
• InChI: InChI=1S/C18H25N3OS/c1-5-15-12-23-16(20-15)9-10-19-18(22)17(21(3)4)14-8-6-7-13(2)11-14/h6-8,11-12,17H,5,9-10H2,1-4H3,(H,19,22)
• InChIKey: BEMSTUMTQHDNOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.309124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2032123
• LogD (pH = 7.4): 2.7784808
• Log P: 3.0600882
• 摩尔折射率: 95.2565 cm^3
• 极化性: 36.837402 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.23
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7