1-[(3S,4R)-4-ethoxyoxolan-3-yl]-5-[2-(methylsulfanyl)ethyl]-4-phenyl-1H-imidazole

• ChemBase编号: 328555
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: n1(c(c(nc1)c1ccccc1)CCSC)[C@@H]1[C@H](COC1)OCC
• Canonical SMILES: CCO[C@H]1COC[C@@H]1n1cnc(c1CCSC)c1ccccc1
• InChI: InChI=1S/C18H24N2O2S/c1-3-22-17-12-21-11-16(17)20-13-19-18(15(20)9-10-23-2)14-7-5-4-6-8-14/h4-8,13,16-17H,3,9-12H2,1-2H3/t16-,17-/m0/s1
• InChIKey: FVNIVCWXNICWLT-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-4-ethoxyoxolan-3-yl]-5-[2-(methylsulfanyl)ethyl]-4-phenyl-1H-imidazole
• IUPAC传统名: 1-[(3S,4R)-4-ethoxyoxolan-3-yl]-5-[2-(methylsulfanyl)ethyl]-4-phenylimidazole
• 别名: 1-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-5-[2-(methylthio)ethyl]-4-phenyl-1H-imidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6213114
• LogD (pH = 7.4): 3.155217
• Log P: 3.1733835
• 摩尔折射率: 95.1191 cm^3
• 极化性: 38.231853 Å^3
• 极化表面积: 36.28 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: 3
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.75
• 极化表面积: 36.28 Å^2
• 可自由旋转的化学键: 7