N-{2-[ethyl(3-methylphenyl)amino]ethyl}-2,5-dimethyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 736995
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: c1(nc(sc1C)C)C(=O)NCCN(c1cc(ccc1)C)CC
• Canonical SMILES: CCN(c1cccc(c1)C)CCNC(=O)c1nc(sc1C)C
• InChI: InChI=1S/C17H23N3OS/c1-5-20(15-8-6-7-12(2)11-15)10-9-18-17(21)16-13(3)22-14(4)19-16/h6-8,11H,5,9-10H2,1-4H3,(H,18,21)
• InChIKey: LKCJVUPUXICLJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.148685
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4973762
• LogD (pH = 7.4): 3.6389844
• Log P: 3.641125
• 摩尔折射率: 92.6739 cm^3
• 极化性: 34.337654 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.34
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6