(2S)-2-[2-(3-methyl-1-benzofuran-2-yl)-1H-imidazol-1-yl]-4-(methylsulfanyl)butan-1-ol

• ChemBase编号: 575942
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: c1(c2n(ccn2)[C@@H](CCSC)CO)oc2c(c1C)cccc2
• Canonical SMILES: CSCC[C@H](n1ccnc1c1oc2c(c1C)cccc2)CO
• InChI: InChI=1S/C17H20N2O2S/c1-12-14-5-3-4-6-15(14)21-16(12)17-18-8-9-19(17)13(11-20)7-10-22-2/h3-6,8-9,13,20H,7,10-11H2,1-2H3/t13-/m0/s1
• InChIKey: ZJCIZPIQFWUPGU-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[2-(3-methyl-1-benzofuran-2-yl)-1H-imidazol-1-yl]-4-(methylsulfanyl)butan-1-ol
• IUPAC传统名: (2S)-2-[2-(3-methyl-1-benzofuran-2-yl)imidazol-1-yl]-4-(methylsulfanyl)butan-1-ol
• 别名: (2S)-2-[2-(3-methyl-1-benzofuran-2-yl)-1H-imidazol-1-yl]-4-(methylthio)butan-1-ol

理论计算性质

JChem

• Acid pKa: 14.994784
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9910548
• LogD (pH = 7.4): 3.072503
• Log P: 3.0736694
• 摩尔折射率: 100.5707 cm^3
• 极化性: 36.384823 Å^3
• 极化表面积: 51.19 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: 3
• 质子供体: 1
• Log P: 2.74
• LOG S: -3.85
• 极化表面积: 51.19 Å^2
• 可自由旋转的化学键: 6