(5-{1-[2-(ethylsulfanyl)ethyl]-4-phenyl-1H-imidazol-5-yl}furan-2-yl)methanol

• ChemBase编号: 452737
• 分子式: C18H20N2O2S
• 平均质量: 328.4286
• 单一同位素质量: 328.12454889
• SMILES: c1(c2oc(cc2)CO)c(ncn1CCSCC)c1ccccc1
• Canonical SMILES: CCSCCn1cnc(c1c1ccc(o1)CO)c1ccccc1
• InChI: InChI=1S/C18H20N2O2S/c1-2-23-11-10-20-13-19-17(14-6-4-3-5-7-14)18(20)16-9-8-15(12-21)22-16/h3-9,13,21H,2,10-12H2,1H3
• InChIKey: IPYSAPDPSBPUKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{1-[2-(ethylsulfanyl)ethyl]-4-phenyl-1H-imidazol-5-yl}furan-2-yl)methanol
• IUPAC传统名: (5-{3-[2-(ethylsulfanyl)ethyl]-5-phenylimidazol-4-yl}furan-2-yl)methanol
• 别名: (5-{1-[2-(ethylthio)ethyl]-4-phenyl-1H-imidazol-5-yl}-2-furyl)methanol

理论计算性质

JChem

• 极化性: 38.762543 Å^3
• 极化表面积: 51.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.743861
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.888978
• LogD (pH = 7.4): 2.9364042
• Log P: 2.937051
• 摩尔折射率: 94.6954 cm^3

Provided by Chembridge

• 极化表面积: 51.19 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.19