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

• ChemBase编号: 528713
• 分子式: C16H21N3OS
• 平均质量: 303.42244
• 单一同位素质量: 303.14053331
• SMILES: c1(nc(sc1)C)C(=O)NCC(c1c(C)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1C)CNC(=O)c1csc(n1)C)C
• InChI: InChI=1S/C16H21N3OS/c1-11-7-5-6-8-13(11)15(19(3)4)9-17-16(20)14-10-21-12(2)18-14/h5-8,10,15H,9H2,1-4H3,(H,17,20)
• InChIKey: YYLDSNLFCQZJIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.2
• 极化表面积: 45.23 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.621925
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2009243
• LogD (pH = 7.4): 1.5698557
• Log P: 2.5315762
• 摩尔折射率: 86.6533 cm^3
• 极化性: 32.956646 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5