N-{2-[5-(4-methoxy-2,3-dimethylphenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}acetamide

• ChemBase编号: 753861
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(c(ncn1CCNC(=O)C)c1ccccc1)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1n(CCNC(=O)C)cnc1c1ccccc1
• InChI: InChI=1S/C22H25N3O2/c1-15-16(2)20(27-4)11-10-19(15)22-21(18-8-6-5-7-9-18)24-14-25(22)13-12-23-17(3)26/h5-11,14H,12-13H2,1-4H3,(H,23,26)
• InChIKey: HDDUNIVNXOSBNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[5-(4-methoxy-2,3-dimethylphenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}acetamide
• IUPAC传统名: N-{2-[5-(4-methoxy-2,3-dimethylphenyl)-4-phenylimidazol-1-yl]ethyl}acetamide
• 别名: N-{2-[5-(4-methoxy-2,3-dimethylphenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.855185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3093827
• LogD (pH = 7.4): 3.5649438
• Log P: 3.5697885
• 摩尔折射率: 107.6266 cm^3
• 极化性: 43.724487 Å^3
• 极化表面积: 56.15 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: 3.35
• LOG S: -4.71
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6