N-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-3-(4-methoxyphenyl)-3-phenylpropanamide

• ChemBase编号: 408838
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: n1(c(cnc1)CNC(=O)CC(c1ccc(cc1)OC)c1ccccc1)C1CC1
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1)CC(=O)NCc1cncn1C1CC1
• InChI: InChI=1S/C23H25N3O2/c1-28-21-11-7-18(8-12-21)22(17-5-3-2-4-6-17)13-23(27)25-15-20-14-24-16-26(20)19-9-10-19/h2-8,11-12,14,16,19,22H,9-10,13,15H2,1H3,(H,25,27)
• InChIKey: SQAOIJWMRPROSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-3-(4-methoxyphenyl)-3-phenylpropanamide
• IUPAC传统名: N-[(3-cyclopropylimidazol-4-yl)methyl]-3-(4-methoxyphenyl)-3-phenylpropanamide
• 别名: N-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-3-(4-methoxyphenyl)-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 15.371393
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.481004
• LogD (pH = 7.4): 2.919968
• Log P: 2.950693
• 摩尔折射率: 109.3451 cm^3
• 极化性: 42.1343 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: 2.26
• LOG S: -3.87
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 8