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

• ChemBase编号: 452428
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: n1c(c[nH]c1)CCNC(=O)c1ccc(CNc2ccc(cc2)C)cc1
• Canonical SMILES: Cc1ccc(cc1)NCc1ccc(cc1)C(=O)NCCc1nc[nH]c1
• InChI: InChI=1S/C20H22N4O/c1-15-2-8-18(9-3-15)23-12-16-4-6-17(7-5-16)20(25)22-11-10-19-13-21-14-24-19/h2-9,13-14,23H,10-12H2,1H3,(H,21,24)(H,22,25)
• InChIKey: FGXSPBCGSDEIMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 37.589725 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.095542
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.8638371
• LogD (pH = 7.4): 2.630308
• Log P: 2.6827226
• 摩尔折射率: 101.6253 cm^3

Provided by Chembridge

• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 2
• 质子供体: 3
• Log P: 2.0
• LOG S: -3.35