2-(dimethyl-1,3-thiazol-5-yl)-N-{3-[methyl(phenyl)amino]propyl}acetamide

• ChemBase编号: 846411
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: c1(sc(nc1C)C)CC(=O)NCCCN(c1ccccc1)C
• Canonical SMILES: O=C(Cc1sc(nc1C)C)NCCCN(c1ccccc1)C
• InChI: InChI=1S/C17H23N3OS/c1-13-16(22-14(2)19-13)12-17(21)18-10-7-11-20(3)15-8-5-4-6-9-15/h4-6,8-9H,7,10-12H2,1-3H3,(H,18,21)
• InChIKey: CGMZZHQCWPVRBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-N-{3-[methyl(phenyl)amino]propyl}acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-N-{3-[methyl(phenyl)amino]propyl}acetamide
• 别名: 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-{3-[methyl(phenyl)amino]propyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.715502
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7730801
• LogD (pH = 7.4): 2.0384467
• Log P: 2.0431192
• 摩尔折射率: 91.4922 cm^3
• 极化性: 34.611187 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: 2
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.5
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7