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

• ChemBase编号: 827876
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: n1c(c[nH]c1)CCNCC(=O)NCc1ccc(NC(=O)C)cc1
• Canonical SMILES: O=C(CNCCc1nc[nH]c1)NCc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C16H21N5O2/c1-12(22)21-14-4-2-13(3-5-14)8-19-16(23)10-17-7-6-15-9-18-11-20-15/h2-5,9,11,17H,6-8,10H2,1H3,(H,18,20)(H,19,23)(H,21,22)
• InChIKey: YBDSHQSTDLEANF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.064652
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -3.6242542
• LogD (pH = 7.4): -1.4816222
• Log P: -0.4114905
• 摩尔折射率: 88.7171 cm^3
• 极化性: 33.48855 Å^3
• 极化表面积: 98.91 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: 4
• 质子供体: 4
• Log P: -0.67
• LOG S: -2.24
• 极化表面积: 98.91 Å^2
• 可自由旋转的化学键: 8