N-[(4-methoxyphenyl)methyl]-3-(2-methyl-1H-imidazol-1-yl)-N-propylpropanamide

• ChemBase编号: 700031
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: n1(c(ncc1)C)CCC(=O)N(Cc1ccc(cc1)OC)CCC
• Canonical SMILES: CCCN(C(=O)CCn1ccnc1C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C18H25N3O2/c1-4-11-21(14-16-5-7-17(23-3)8-6-16)18(22)9-12-20-13-10-19-15(20)2/h5-8,10,13H,4,9,11-12,14H2,1-3H3
• InChIKey: PILQEVUOYSXKGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)methyl]-3-(2-methyl-1H-imidazol-1-yl)-N-propylpropanamide
• IUPAC传统名: N-[(4-methoxyphenyl)methyl]-3-(2-methylimidazol-1-yl)-N-propylpropanamide
• 别名: N-(4-methoxybenzyl)-3-(2-methyl-1H-imidazol-1-yl)-N-propylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9905844
• LogD (pH = 7.4): 1.75934
• Log P: 2.0030544
• 摩尔折射率: 91.0982 cm^3
• 极化性: 35.112255 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 2.44
• LOG S: -3.59
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8