2-(dimethylamino)-2-(2-methylphenyl)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)acetamide

• ChemBase编号: 444464
• 分子式: C17H23N3OS2
• 平均质量: 349.51402
• 单一同位素质量: 349.12825437
• SMILES: n1c(csc1CSC)CNC(=O)C(c1c(C)cccc1)N(C)C
• Canonical SMILES: CSCc1scc(n1)CNC(=O)C(c1ccccc1C)N(C)C
• InChI: InChI=1S/C17H23N3OS2/c1-12-7-5-6-8-14(12)16(20(2)3)17(21)18-9-13-10-23-15(19-13)11-22-4/h5-8,10,16H,9,11H2,1-4H3,(H,18,21)
• InChIKey: VRWIKFSFTVADKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.325967
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8372719
• LogD (pH = 7.4): 2.4330842
• Log P: 2.7361143
• 摩尔折射率: 98.4104 cm^3
• 极化性: 38.141575 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: 3.01
• LOG S: -4.32
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7