2-(3-chloro-4-hydroxyphenyl)-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 644258
• 分子式: C19H20ClNO2
• 平均质量: 329.8206
• 单一同位素质量: 329.11825657
• SMILES: C(=O)(N(Cc1c(C)cccc1)CC=C)Cc1cc(c(cc1)O)Cl
• Canonical SMILES: C=CCN(C(=O)Cc1ccc(c(c1)Cl)O)Cc1ccccc1C
• InChI: InChI=1S/C19H20ClNO2/c1-3-10-21(13-16-7-5-4-6-14(16)2)19(23)12-15-8-9-18(22)17(20)11-15/h3-9,11,22H,1,10,12-13H2,2H3
• InChIKey: STYGRBIBYJLZJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-hydroxyphenyl)-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-(3-chloro-4-hydroxyphenyl)-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-2-(3-chloro-4-hydroxyphenyl)-N-(2-methylbenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 7.9332542
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.5194397
• LogD (pH = 7.4): 4.4103317
• Log P: 4.521027
• 摩尔折射率: 94.5834 cm^3
• 极化性: 36.18305 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 3.89
• LOG S: -4.35
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6