N-[2-(4-chlorophenyl)ethyl]-2-{[2-(1H-imidazol-4-yl)ethyl]amino}acetamide

• ChemBase编号: 655868
• 分子式: C15H19ClN4O
• 平均质量: 306.79056
• 单一同位素质量: 306.12473893
• SMILES: n1c(c[nH]c1)CCNCC(=O)NCCc1ccc(Cl)cc1
• Canonical SMILES: O=C(NCCc1ccc(cc1)Cl)CNCCc1c[nH]cn1
• InChI: InChI=1S/C15H19ClN4O/c16-13-3-1-12(2-4-13)5-8-19-15(21)10-17-7-6-14-9-18-11-20-14/h1-4,9,11,17H,5-8,10H2,(H,18,20)(H,19,21)
• InChIKey: ZXXYNMAGJZXBCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)ethyl]-2-{[2-(1H-imidazol-4-yl)ethyl]amino}acetamide
• IUPAC传统名: N-[2-(4-chlorophenyl)ethyl]-2-{[2-(1H-imidazol-4-yl)ethyl]amino}acetamide
• 别名: N-[2-(4-chlorophenyl)ethyl]-2-{[2-(1H-imidazol-4-yl)ethyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 14.274187
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.9696367
• LogD (pH = 7.4): 0.17293935
• Log P: 1.243505
• 摩尔折射率: 83.4139 cm^3
• 极化性: 32.31321 Å^3
• 极化表面积: 69.81 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: 3
• Log P: 1.24
• LOG S: -2.5
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 8