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

• ChemBase编号: 349407
• 分子式: C15H17ClN4O2
• 平均质量: 320.77408
• 单一同位素质量: 320.10400348
• SMILES: n1c(c[nH]c1)CCNC(=O)CC(=O)Nc1cc(c(cc1)C)Cl
• Canonical SMILES: O=C(CC(=O)Nc1ccc(c(c1)Cl)C)NCCc1c[nH]cn1
• InChI: InChI=1S/C15H17ClN4O2/c1-10-2-3-11(6-13(10)16)20-15(22)7-14(21)18-5-4-12-8-17-9-19-12/h2-3,6,8-9H,4-5,7H2,1H3,(H,17,19)(H,18,21)(H,20,22)
• InChIKey: CBKRYMKDEDEJDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.8243685
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.77277184
• LogD (pH = 7.4): 1.5098442
• Log P: 1.5618719
• 摩尔折射率: 85.5746 cm^3
• 极化性: 32.02871 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.38
• LOG S: -2.71
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6