4-(4-hydroxyphenyl)-N-(prop-2-en-1-yl)-N-(propan-2-yl)benzamide

• ChemBase编号: 634329
• 分子式: C19H21NO2
• 平均质量: 295.37554
• 单一同位素质量: 295.15722892
• SMILES: C(=O)(N(C(C)C)CC=C)c1ccc(c2ccc(cc2)O)cc1
• Canonical SMILES: C=CCN(C(=O)c1ccc(cc1)c1ccc(cc1)O)C(C)C
• InChI: InChI=1S/C19H21NO2/c1-4-13-20(14(2)3)19(22)17-7-5-15(6-8-17)16-9-11-18(21)12-10-16/h4-12,14,21H,1,13H2,2-3H3
• InChIKey: WBHKPWGBQGKOQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-hydroxyphenyl)-N-(prop-2-en-1-yl)-N-(propan-2-yl)benzamide
• IUPAC传统名: 4-(4-hydroxyphenyl)-N-isopropyl-N-(prop-2-en-1-yl)benzamide
• 别名: N-allyl-4'-hydroxy-N-isopropylbiphenyl-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.83432
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.119511
• LogD (pH = 7.4): 4.117946
• Log P: 4.119531
• 摩尔折射率: 90.377 cm^3
• 极化性: 35.571583 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.01
• LOG S: -3.35
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5