N-cyclopentyl-3-(4-hydroxyphenyl)-N-(prop-2-en-1-yl)benzamide

• ChemBase编号: 515561
• 分子式: C21H23NO2
• 平均质量: 321.41282
• 单一同位素质量: 321.17287898
• SMILES: C(=O)(N(C1CCCC1)CC=C)c1cc(c2ccc(cc2)O)ccc1
• Canonical SMILES: C=CCN(C(=O)c1cccc(c1)c1ccc(cc1)O)C1CCCC1
• InChI: InChI=1S/C21H23NO2/c1-2-14-22(19-8-3-4-9-19)21(24)18-7-5-6-17(15-18)16-10-12-20(23)13-11-16/h2,5-7,10-13,15,19,23H,1,3-4,8-9,14H2
• InChIKey: JZDYEMXCRXZNHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-(4-hydroxyphenyl)-N-(prop-2-en-1-yl)benzamide
• IUPAC传统名: N-cyclopentyl-3-(4-hydroxyphenyl)-N-(prop-2-en-1-yl)benzamide
• 别名: N-allyl-N-cyclopentyl-4'-hydroxybiphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.861692
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.700831
• LogD (pH = 7.4): 4.6993613
• Log P: 4.70085
• 摩尔折射率: 97.6228 cm^3
• 极化性: 38.52363 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: 4.18
• LOG S: -4.54
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5