N-(diphenylmethyl)-2-[(3-hydroxy-2-methylphenyl)formamido]acetamide

• ChemBase编号: 786494
• 分子式: C23H22N2O3
• 平均质量: 374.43238
• 单一同位素质量: 374.16304257
• SMILES: c1(C(=O)NCC(=O)NC(c2ccccc2)c2ccccc2)c(c(O)ccc1)C
• Canonical SMILES: O=C(NC(c1ccccc1)c1ccccc1)CNC(=O)c1cccc(c1C)O
• InChI: InChI=1S/C23H22N2O3/c1-16-19(13-8-14-20(16)26)23(28)24-15-21(27)25-22(17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-14,22,26H,15H2,1H3,(H,24,28)(H,25,27)
• InChIKey: JGDIXBZYXFBIJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(diphenylmethyl)-2-[(3-hydroxy-2-methylphenyl)formamido]acetamide
• IUPAC传统名: N-(diphenylmethyl)-2-[(3-hydroxy-2-methylphenyl)formamido]acetamide
• 别名: N-{2-[(diphenylmethyl)amino]-2-oxoethyl}-3-hydroxy-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 9.281782
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.6607769
• LogD (pH = 7.4): 3.6552181
• Log P: 3.6608484
• 摩尔折射率: 108.7541 cm^3
• 极化性: 41.445152 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.02
• LOG S: -3.93
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6