2-chloro-6-methoxy-3-{4-phenyl-1-[(2R)-pyrrolidin-2-ylmethyl]-1H-imidazol-5-yl}phenol

• ChemBase编号: 837050
• 分子式: C21H22ClN3O2
• 平均质量: 383.87128
• 单一同位素质量: 383.14005464
• SMILES: c1(n(cnc1c1ccccc1)C[C@@H]1NCCC1)c1c(c(c(cc1)OC)O)Cl
• Canonical SMILES: COc1ccc(c(c1O)Cl)c1n(cnc1c1ccccc1)C[C@H]1CCCN1
• InChI: InChI=1S/C21H22ClN3O2/c1-27-17-10-9-16(18(22)21(17)26)20-19(14-6-3-2-4-7-14)24-13-25(20)12-15-8-5-11-23-15/h2-4,6-7,9-10,13,15,23,26H,5,8,11-12H2,1H3/t15-/m1/s1
• InChIKey: LMIGNLVAWQLJFO-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-6-methoxy-3-{4-phenyl-1-[(2R)-pyrrolidin-2-ylmethyl]-1H-imidazol-5-yl}phenol
• IUPAC传统名: 2-chloro-6-methoxy-3-{5-phenyl-3-[(2R)-pyrrolidin-2-ylmethyl]imidazol-4-yl}phenol
• 别名: 2-chloro-6-methoxy-3-{4-phenyl-1-[(2R)-pyrrolidin-2-ylmethyl]-1H-imidazol-5-yl}phenol

理论计算性质

JChem

• 摩尔折射率: 106.8719 cm^3
• 极化性: 44.004097 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.274387
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.664426
• LogD (pH = 7.4): 1.9759895
• Log P: 2.8434844

Provided by Chembridge

• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 3.28
• LOG S: -3.79