N-(2-methoxyphenyl)-3-[5-(1-methyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]propanamide

• ChemBase编号: 391499
• 分子式: C23H23N5O2
• 平均质量: 401.46102
• 单一同位素质量: 401.185175
• SMILES: c1(c2n(ccn2)C)c(ncn1CCC(=O)Nc1c(OC)cccc1)c1ccccc1
• Canonical SMILES: COc1ccccc1NC(=O)CCn1cnc(c1c1nccn1C)c1ccccc1
• InChI: InChI=1S/C23H23N5O2/c1-27-15-13-24-23(27)22-21(17-8-4-3-5-9-17)25-16-28(22)14-12-20(29)26-18-10-6-7-11-19(18)30-2/h3-11,13,15-16H,12,14H2,1-2H3,(H,26,29)
• InChIKey: RVGNZJAOXSHRKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyphenyl)-3-[5-(1-methyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]propanamide
• IUPAC传统名: N-(2-methoxyphenyl)-3-[5-(1-methylimidazol-2-yl)-4-phenylimidazol-1-yl]propanamide
• 别名: N-(2-methoxyphenyl)-3-(1-methyl-5'-phenyl-1H,3'H-2,4'-biimidazol-3'-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.442799
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.83585
• LogD (pH = 7.4): 3.1470146
• Log P: 3.1531317
• 摩尔折射率: 127.0288 cm^3
• 极化性: 45.788177 Å^3
• 极化表面积: 73.97 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: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -4.05
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 7