N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 598116
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: c1(nc(sc1)CCC)C(=O)NCC(c1ccc(cc1)C)N(C)C
• Canonical SMILES: CCCc1scc(n1)C(=O)NCC(c1ccc(cc1)C)N(C)C
• InChI: InChI=1S/C18H25N3OS/c1-5-6-17-20-15(12-23-17)18(22)19-11-16(21(3)4)14-9-7-13(2)8-10-14/h7-10,12,16H,5-6,11H2,1-4H3,(H,19,22)
• InChIKey: UKOBGYUCVWWJFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.592003
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9481192
• LogD (pH = 7.4): 2.7191775
• Log P: 3.6766806
• 摩尔折射率: 95.8812 cm^3
• 极化性: 36.637955 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: 3.16
• LOG S: -4.32
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7