4-ethyl-2-methyl-N-{3-[methyl(phenyl)amino]propyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 644968
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: c1(c(nc(s1)C)CC)C(=O)NCCCN(c1ccccc1)C
• Canonical SMILES: CCc1nc(sc1C(=O)NCCCN(c1ccccc1)C)C
• InChI: InChI=1S/C17H23N3OS/c1-4-15-16(22-13(2)19-15)17(21)18-11-8-12-20(3)14-9-6-5-7-10-14/h5-7,9-10H,4,8,11-12H2,1-3H3,(H,18,21)
• InChIKey: VTEUBPYAZBDNRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-2-methyl-N-{3-[methyl(phenyl)amino]propyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: 4-ethyl-2-methyl-N-{3-[methyl(phenyl)amino]propyl}-1,3-thiazole-5-carboxamide
• 别名: 4-ethyl-2-methyl-N-{3-[methyl(phenyl)amino]propyl}-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.893798
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.495257
• LogD (pH = 7.4): 2.7588398
• Log P: 2.7634895
• 摩尔折射率: 92.0677 cm^3
• 极化性: 34.415043 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: 3.18
• LOG S: -4.23
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7