3-(4-hydroxyphenyl)-2-phenyl-N-{[(propan-2-yl)carbamoyl]methyl}propanamide

• ChemBase编号: 449728
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: C(=O)(C(Cc1ccc(cc1)O)c1ccccc1)NCC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)CNC(=O)C(c1ccccc1)Cc1ccc(cc1)O)C
• InChI: InChI=1S/C20H24N2O3/c1-14(2)22-19(24)13-21-20(25)18(16-6-4-3-5-7-16)12-15-8-10-17(23)11-9-15/h3-11,14,18,23H,12-13H2,1-2H3,(H,21,25)(H,22,24)
• InChIKey: KYPQWGVWBYGPDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-2-phenyl-N-{[(propan-2-yl)carbamoyl]methyl}propanamide
• IUPAC传统名: 3-(4-hydroxyphenyl)-N-[(isopropylcarbamoyl)methyl]-2-phenylpropanamide
• 别名: 3-(4-hydroxyphenyl)-N-[2-(isopropylamino)-2-oxoethyl]-2-phenylpropanamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.504611
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.5135782
• LogD (pH = 7.4): 2.5102408
• Log P: 2.5136209
• 摩尔折射率: 97.3068 cm^3
• 极化性: 37.67129 Å^3
• 极化表面积: 78.43 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: 2.32
• LOG S: -3.08
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7