3-{1-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]-1H-imidazol-2-yl}phenol

• ChemBase编号: 423385
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: n1(c(ncc1)c1cc(O)ccc1)CC(c1cc(ccc1)C)N(C)C
• Canonical SMILES: Cc1cccc(c1)C(N(C)C)Cn1ccnc1c1cccc(c1)O
• InChI: InChI=1S/C20H23N3O/c1-15-6-4-7-16(12-15)19(22(2)3)14-23-11-10-21-20(23)17-8-5-9-18(24)13-17/h4-13,19,24H,14H2,1-3H3
• InChIKey: RDIZRHJVFODWDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]-1H-imidazol-2-yl}phenol
• IUPAC传统名: 3-{1-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]imidazol-2-yl}phenol
• 别名: 3-{1-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]-1H-imidazol-2-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.642893
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4286532
• LogD (pH = 7.4): 2.4850562
• Log P: 3.7002378
• 摩尔折射率: 108.3351 cm^3
• 极化性: 38.225704 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.77
• LOG S: -3.18
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5