N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-N'-(4-methylphenyl)propanediamide

• ChemBase编号: 725095
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1(c(ncc1)CC)CCCNC(=O)CC(=O)Nc1ccc(cc1)C
• Canonical SMILES: CCc1nccn1CCCNC(=O)CC(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C18H24N4O2/c1-3-16-19-10-12-22(16)11-4-9-20-17(23)13-18(24)21-15-7-5-14(2)6-8-15/h5-8,10,12H,3-4,9,11,13H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: IEXXYJWNMBEYHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-N'-(4-methylphenyl)propanediamide
• IUPAC传统名: N-[3-(2-ethylimidazol-1-yl)propyl]-N'-(4-methylphenyl)propanediamide
• 别名: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-N'-(4-methylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.218106
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8293543
• LogD (pH = 7.4): 1.625801
• Log P: 1.8238267
• 摩尔折射率: 94.8987 cm^3
• 极化性: 35.563553 Å^3
• 极化表面积: 76.02 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: 2
• Log P: 1.9
• LOG S: -3.22
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 8