N-(2-ethyl-2,5-dihydroxypentyl)-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 631509
• 分子式: C12H20N2O3S
• 平均质量: 272.3638
• 单一同位素质量: 272.11946351
• SMILES: c1(nc(sc1)C)C(=O)NCC(O)(CC)CCCO
• Canonical SMILES: OCCCC(CNC(=O)c1csc(n1)C)(CC)O
• InChI: InChI=1S/C12H20N2O3S/c1-3-12(17,5-4-6-15)8-13-11(16)10-7-18-9(2)14-10/h7,15,17H,3-6,8H2,1-2H3,(H,13,16)
• InChIKey: KOEUVBMJDPLTOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethyl-2,5-dihydroxypentyl)-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-(2-ethyl-2,5-dihydroxypentyl)-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-(2-ethyl-2,5-dihydroxypentyl)-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.188103
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.2752515
• LogD (pH = 7.4): 0.27525443
• Log P: 0.27525452
• 摩尔折射率: 70.2372 cm^3
• 极化性: 26.927755 Å^3
• 极化表面积: 82.45 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: 3
• Log P: -0.35
• LOG S: -2.2
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 7