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

• ChemBase编号: 819980
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: c1(c2c(ncn2CCNC(=O)C)c2ccccc2)c2c([nH]c1)ccc(c2)C
• Canonical SMILES: CC(=O)NCCn1cnc(c1c1c[nH]c2c1cc(C)cc2)c1ccccc1
• InChI: InChI=1S/C22H22N4O/c1-15-8-9-20-18(12-15)19(13-24-20)22-21(17-6-4-3-5-7-17)25-14-26(22)11-10-23-16(2)27/h3-9,12-14,24H,10-11H2,1-2H3,(H,23,27)
• InChIKey: ZMPXBQNECRFZPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.562398
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1337793
• LogD (pH = 7.4): 3.3098786
• Log P: 3.3128002
• 摩尔折射率: 107.2087 cm^3
• 极化性: 44.748276 Å^3
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.32
• LOG S: -4.65
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5