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

• ChemBase编号: 856761
• 分子式: C14H20N4O2S
• 平均质量: 308.3992
• 单一同位素质量: 308.1306969
• SMILES: c1(nc(sc1)CCC)C(=O)N(Cc1n(ccn1)C)CCO
• Canonical SMILES: OCCN(C(=O)c1csc(n1)CCC)Cc1nccn1C
• InChI: InChI=1S/C14H20N4O2S/c1-3-4-13-16-11(10-21-13)14(20)18(7-8-19)9-12-15-5-6-17(12)2/h5-6,10,19H,3-4,7-9H2,1-2H3
• InChIKey: YKFPASRBFILHNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.572705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24824268
• LogD (pH = 7.4): 0.7791358
• Log P: 0.7967942
• 摩尔折射率: 81.5182 cm^3
• 极化性: 30.77625 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: -0.15
• LOG S: -2.63
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 7