3-(2-hydroxyphenyl)-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)propanamide

• ChemBase编号: 681615
• 分子式: C20H23NO2
• 平均质量: 309.40212
• 单一同位素质量: 309.17287898
• SMILES: C(=O)(N(Cc1c(C)cccc1)CC=C)CCc1c(O)cccc1
• Canonical SMILES: C=CCN(C(=O)CCc1ccccc1O)Cc1ccccc1C
• InChI: InChI=1S/C20H23NO2/c1-3-14-21(15-18-10-5-4-8-16(18)2)20(23)13-12-17-9-6-7-11-19(17)22/h3-11,22H,1,12-15H2,2H3
• InChIKey: DEKXSHLPUNVCPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.365889
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3614926
• LogD (pH = 7.4): 4.3569064
• Log P: 4.3615513
• 摩尔折射率: 94.3796 cm^3
• 极化性: 36.16814 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 3.57
• LOG S: -3.92
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 7