3-hydroxy-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)benzamide

• ChemBase编号: 666736
• 分子式: C18H19NO2
• 平均质量: 281.34896
• 单一同位素质量: 281.14157885
• SMILES: C(=O)(N(Cc1c(C)cccc1)CC=C)c1cc(O)ccc1
• Canonical SMILES: C=CCN(C(=O)c1cccc(c1)O)Cc1ccccc1C
• InChI: InChI=1S/C18H19NO2/c1-3-11-19(13-16-8-5-4-7-14(16)2)18(21)15-9-6-10-17(20)12-15/h3-10,12,20H,1,11,13H2,2H3
• InChIKey: FHTIAZYFBJQLEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)benzamide
• IUPAC传统名: 3-hydroxy-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)benzamide
• 别名: N-allyl-3-hydroxy-N-(2-methylbenzyl)benzamide

理论计算性质

JChem

• Acid pKa: 8.8162775
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.936609
• LogD (pH = 7.4): 3.920583
• Log P: 3.9368172
• 摩尔折射率: 85.7272 cm^3
• 极化性: 32.254936 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: 3.89
• LOG S: -4.0
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5