N-{2-[5-(2-methoxy-4-methylphenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}-2-methylpropanamide

• ChemBase编号: 742834
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(c(ncn1CCNC(=O)C(C)C)c1ccccc1)c1c(cc(cc1)C)OC
• Canonical SMILES: COc1cc(C)ccc1c1n(CCNC(=O)C(C)C)cnc1c1ccccc1
• InChI: InChI=1S/C23H27N3O2/c1-16(2)23(27)24-12-13-26-15-25-21(18-8-6-5-7-9-18)22(26)19-11-10-17(3)14-20(19)28-4/h5-11,14-16H,12-13H2,1-4H3,(H,24,27)
• InChIKey: LBNBIKWIMBWZLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[5-(2-methoxy-4-methylphenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}-2-methylpropanamide
• IUPAC传统名: N-{2-[5-(2-methoxy-4-methylphenyl)-4-phenylimidazol-1-yl]ethyl}-2-methylpropanamide
• 别名: N-{2-[5-(2-methoxy-4-methylphenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.931678
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1282606
• LogD (pH = 7.4): 4.29712
• Log P: 4.299889
• 摩尔折射率: 111.7868 cm^3
• 极化性: 45.65755 Å^3
• 极化表面积: 56.15 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: 3.48
• LOG S: -4.92
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7