methyl 3-{1-[1-(methylcarbamoyl)propyl]-4-phenyl-1H-imidazol-5-yl}benzoate

• ChemBase编号: 845157
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(C(=O)OC)ccc1)C(C(=O)NC)CC
• Canonical SMILES: CNC(=O)C(n1cnc(c1c1cccc(c1)C(=O)OC)c1ccccc1)CC
• InChI: InChI=1S/C22H23N3O3/c1-4-18(21(26)23-2)25-14-24-19(15-9-6-5-7-10-15)20(25)16-11-8-12-17(13-16)22(27)28-3/h5-14,18H,4H2,1-3H3,(H,23,26)
• InChIKey: LFMZHEJOCBKDQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{1-[1-(methylcarbamoyl)propyl]-4-phenyl-1H-imidazol-5-yl}benzoate
• IUPAC传统名: methyl 3-{3-[1-(methylcarbamoyl)propyl]-5-phenylimidazol-4-yl}benzoate
• 别名: methyl 3-(1-{1-[(methylamino)carbonyl]propyl}-4-phenyl-1H-imidazol-5-yl)benzoate

理论计算性质

JChem

• Acid pKa: 15.3354
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4656591
• LogD (pH = 7.4): 3.6648037
• Log P: 3.6682343
• 摩尔折射率: 107.5341 cm^3
• 极化性: 43.902073 Å^3
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.75
• LOG S: -6.01
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 7