N-methyl-2-{5-[3-(3-methylbutoxy)phenyl]-4-phenyl-1H-imidazol-1-yl}acetamide

• ChemBase编号: 684189
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(OCCC(C)C)ccc1)CC(=O)NC
• Canonical SMILES: CNC(=O)Cn1cnc(c1c1cccc(c1)OCCC(C)C)c1ccccc1
• InChI: InChI=1S/C23H27N3O2/c1-17(2)12-13-28-20-11-7-10-19(14-20)23-22(18-8-5-4-6-9-18)25-16-26(23)15-21(27)24-3/h4-11,14,16-17H,12-13,15H2,1-3H3,(H,24,27)
• InChIKey: FLZQHSDAWIBPCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.560173
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8176305
• LogD (pH = 7.4): 4.02314
• Log P: 4.0267177
• 摩尔折射率: 111.3763 cm^3
• 极化性: 45.7354 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.6
• LOG S: -6.74
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 8