3-(5-{1-[(3S,4R)-4-ethoxyoxolan-3-yl]-1H-imidazol-2-yl}thiophen-3-yl)prop-2-yn-1-ol

• ChemBase编号: 672124
• 分子式: C16H18N2O3S
• 平均质量: 318.39072
• 单一同位素质量: 318.10381345
• SMILES: n1(c(c2scc(c2)C#CCO)ncc1)[C@@H]1[C@H](COC1)OCC
• Canonical SMILES: CCO[C@H]1COC[C@@H]1n1ccnc1c1scc(c1)C#CCO
• InChI: InChI=1S/C16H18N2O3S/c1-2-21-14-10-20-9-13(14)18-6-5-17-16(18)15-8-12(11-22-15)4-3-7-19/h5-6,8,11,13-14,19H,2,7,9-10H2,1H3/t13-,14-/m0/s1
• InChIKey: BFHRLXPUDMRNPX-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{1-[(3S,4R)-4-ethoxyoxolan-3-yl]-1H-imidazol-2-yl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{1-[(3S,4R)-4-ethoxyoxolan-3-yl]imidazol-2-yl}thiophen-3-yl)prop-2-yn-1-ol
• 别名: 3-(5-{1-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-1H-imidazol-2-yl}-3-thienyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.088571
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5668666
• LogD (pH = 7.4): 1.7936522
• Log P: 1.7977306
• 摩尔折射率: 92.5558 cm^3
• 极化性: 32.76027 Å^3
• 极化表面积: 56.51 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: 0.97
• LOG S: -2.35
• 极化表面积: 56.51 Å^2
• 可自由旋转的化学键: 6