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

• ChemBase编号: 377678
• 分子式: C15H19N3OS
• 平均质量: 289.39586
• 单一同位素质量: 289.12488324
• SMILES: c1(c(N(C)C)cccc1)C(=O)NCCc1c(ncs1)C
• Canonical SMILES: O=C(c1ccccc1N(C)C)NCCc1scnc1C
• InChI: InChI=1S/C15H19N3OS/c1-11-14(20-10-17-11)8-9-16-15(19)12-6-4-5-7-13(12)18(2)3/h4-7,10H,8-9H2,1-3H3,(H,16,19)
• InChIKey: WKNVJTAVGLXZSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.33134
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0906591
• LogD (pH = 7.4): 2.091334
• Log P: 2.0913427
• 摩尔折射率: 83.5237 cm^3
• 极化性: 30.797327 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.58
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5