methyl 4-[5-(2,3-dimethoxyphenyl)-4-phenyl-1H-imidazol-1-yl]butanoate

• ChemBase编号: 793329
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: c1(c2c(c(OC)ccc2)OC)c(ncn1CCCC(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)CCCn1cnc(c1c1cccc(c1OC)OC)c1ccccc1
• InChI: InChI=1S/C22H24N2O4/c1-26-18-12-7-11-17(22(18)28-3)21-20(16-9-5-4-6-10-16)23-15-24(21)14-8-13-19(25)27-2/h4-7,9-12,15H,8,13-14H2,1-3H3
• InChIKey: NISAWVYVIUAQHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[5-(2,3-dimethoxyphenyl)-4-phenyl-1H-imidazol-1-yl]butanoate
• IUPAC传统名: methyl 4-[5-(2,3-dimethoxyphenyl)-4-phenylimidazol-1-yl]butanoate
• 别名: methyl 4-[5-(2,3-dimethoxyphenyl)-4-phenyl-1H-imidazol-1-yl]butanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3569443
• LogD (pH = 7.4): 3.5105052
• Log P: 3.5129628
• 摩尔折射率: 106.9219 cm^3
• 极化性: 44.0735 Å^3
• 极化表面积: 62.58 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: 5
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.66
• 极化表面积: 62.58 Å^2
• 可自由旋转的化学键: 9