2-[4-(methylsulfanyl)phenyl]-1-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-1H-imidazole

• ChemBase编号: 772845
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: n1(c(ncc1)c1ccc(SC)cc1)[C@@H]1[C@@H](N2CCCC2)COC1
• Canonical SMILES: CSc1ccc(cc1)c1nccn1[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C18H23N3OS/c1-23-15-6-4-14(5-7-15)18-19-8-11-21(18)17-13-22-12-16(17)20-9-2-3-10-20/h4-8,11,16-17H,2-3,9-10,12-13H2,1H3/t16-,17-/m0/s1
• InChIKey: RMQYNDBEBUDOEX-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(methylsulfanyl)phenyl]-1-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-1H-imidazole
• IUPAC传统名: 2-[4-(methylsulfanyl)phenyl]-1-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]imidazole
• 别名: 2-[4-(methylthio)phenyl]-1-[(3R*,4R*)-4-pyrrolidin-1-yltetrahydrofuran-3-yl]-1H-imidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.45029485
• LogD (pH = 7.4): 1.5248438
• Log P: 3.0569148
• 摩尔折射率: 105.745 cm^3
• 极化性: 37.71382 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.59
• LOG S: -3.66
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4