4-ethyl-N-(2-hydroxyethyl)-2-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 853033
• 分子式: C14H20N4O2S
• 平均质量: 308.3992
• 单一同位素质量: 308.1306969
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)CCO)c(nc(s1)C)CC
• Canonical SMILES: OCCN(C(=O)c1sc(nc1CC)C)Cc1nccn1C
• InChI: InChI=1S/C14H20N4O2S/c1-4-11-13(21-10(2)16-11)14(20)18(7-8-19)9-12-15-5-6-17(12)3/h5-6,19H,4,7-9H2,1-3H3
• InChIKey: OXKXVBUMHAYZRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-N-(2-hydroxyethyl)-2-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: 4-ethyl-N-(2-hydroxyethyl)-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,3-thiazole-5-carboxamide
• 别名: 4-ethyl-N-(2-hydroxyethyl)-2-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31844532
• LogD (pH = 7.4): 0.21252511
• Log P: 0.2301848
• 摩尔折射率: 81.6648 cm^3
• 极化性: 30.700333 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: -0.22
• LOG S: -2.57
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6