1-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-5-[2-(methylsulfanyl)ethyl]-4-phenyl-1H-imidazole

• ChemBase编号: 423922
• 分子式: C20H29N3OS
• 平均质量: 359.52876
• 单一同位素质量: 359.20313356
• SMILES: n1c(c(n(c1)CC1CN(CC1)CCOC)CCSC)c1ccccc1
• Canonical SMILES: CSCCc1n(cnc1c1ccccc1)CC1CCN(C1)CCOC
• InChI: InChI=1S/C20H29N3OS/c1-24-12-11-22-10-8-17(14-22)15-23-16-21-20(19(23)9-13-25-2)18-6-4-3-5-7-18/h3-7,16-17H,8-15H2,1-2H3
• InChIKey: QIVSKXKQFLGZNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-5-[2-(methylsulfanyl)ethyl]-4-phenyl-1H-imidazole
• IUPAC传统名: 1-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-5-[2-(methylsulfanyl)ethyl]-4-phenylimidazole
• 别名: 1-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-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): -0.8068811
• LogD (pH = 7.4): 0.91015863
• Log P: 2.9999366
• 摩尔折射率: 107.5249 cm^3
• 极化性: 42.780006 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.84
• LOG S: -3.24
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 9