N-(diphenylmethyl)-2-[2-(1H-imidazol-4-yl)acetamido]acetamide

• ChemBase编号: 603516
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: n1c(CC(=O)NCC(=O)NC(c2ccccc2)c2ccccc2)c[nH]c1
• Canonical SMILES: O=C(NC(c1ccccc1)c1ccccc1)CNC(=O)Cc1c[nH]cn1
• InChI: InChI=1S/C20H20N4O2/c25-18(11-17-12-21-14-23-17)22-13-19(26)24-20(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,12,14,20H,11,13H2,(H,21,23)(H,22,25)(H,24,26)
• InChIKey: MBLIWCHNWXEYMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.433987
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.9816462
• LogD (pH = 7.4): 1.6617324
• Log P: 1.698538
• 摩尔折射率: 98.3662 cm^3
• 极化性: 37.945763 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.12
• LOG S: -2.69
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 7