N-(diphenylmethyl)-2-{[2-(1-methyl-1H-imidazol-2-yl)phenyl]formamido}acetamide

• ChemBase编号: 767653
• 分子式: C26H24N4O2
• 平均质量: 424.49436
• 单一同位素质量: 424.18992603
• SMILES: c1(c2c(C(=O)NCC(=O)NC(c3ccccc3)c3ccccc3)cccc2)n(ccn1)C
• Canonical SMILES: O=C(NC(c1ccccc1)c1ccccc1)CNC(=O)c1ccccc1c1nccn1C
• InChI: InChI=1S/C26H24N4O2/c1-30-17-16-27-25(30)21-14-8-9-15-22(21)26(32)28-18-23(31)29-24(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-17,24H,18H2,1H3,(H,28,32)(H,29,31)
• InChIKey: LQKGJAYDTHAEHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(diphenylmethyl)-2-{[2-(1-methyl-1H-imidazol-2-yl)phenyl]formamido}acetamide
• IUPAC传统名: N-(diphenylmethyl)-2-{[2-(1-methylimidazol-2-yl)phenyl]formamido}acetamide
• 别名: N-{2-[(diphenylmethyl)amino]-2-oxoethyl}-2-(1-methyl-1H-imidazol-2-yl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.088316
• LogD (pH = 7.4): 3.566929
• Log P: 3.5809686
• 摩尔折射率: 134.6851 cm^3
• 极化性: 47.932575 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.972871

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.86
• LOG S: -4.74
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 7