3-[5-(1-{[4-(hydroxymethyl)oxan-4-yl]methyl}-1H-imidazol-2-yl)thiophen-3-yl]prop-2-yn-1-ol

• ChemBase编号: 541082
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: c1(n(CC2(CO)CCOCC2)ccn1)c1scc(c1)C#CCO
• Canonical SMILES: OCC#Cc1csc(c1)c1nccn1CC1(CO)CCOCC1
• InChI: InChI=1S/C17H20N2O3S/c20-7-1-2-14-10-15(23-11-14)16-18-5-6-19(16)12-17(13-21)3-8-22-9-4-17/h5-6,10-11,20-21H,3-4,7-9,12-13H2
• InChIKey: IQVIWPNHYVPJPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1-{[4-(hydroxymethyl)oxan-4-yl]methyl}-1H-imidazol-2-yl)thiophen-3-yl]prop-2-yn-1-ol
• IUPAC传统名: 3-[5-(1-{[4-(hydroxymethyl)oxan-4-yl]methyl}imidazol-2-yl)thiophen-3-yl]prop-2-yn-1-ol
• 别名: 3-[5-(1-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-1H-imidazol-2-yl)-3-thienyl]prop-2-yn-1-ol

理论计算性质

Provided by Chembridge

• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 0.62
• LOG S: -2.15

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.043899
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.85211325
• LogD (pH = 7.4): 1.1012284
• Log P: 1.1058809
• 摩尔折射率: 97.8151 cm^3
• 极化性: 34.52513 Å^3
• 极化表面积: 67.51 Å^2