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

• ChemBase编号: 621971
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: c1(c(nc(s1)N)C)C(=O)N(CCOc1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)OCCN(C(=O)c1sc(nc1C)N)C
• InChI: InChI=1S/C16H21N3O2S/c1-4-12-5-7-13(8-6-12)21-10-9-19(3)15(20)14-11(2)18-16(17)22-14/h5-8H,4,9-10H2,1-3H3,(H2,17,18)
• InChIKey: RLBZSHUQSFIZGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.827064
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6488497
• LogD (pH = 7.4): 2.6511745
• Log P: 2.6512043
• 摩尔折射率: 88.8819 cm^3
• 极化性: 33.266464 Å^3
• 极化表面积: 68.45 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: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.99
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 6