3-(4-hydroxyphenyl)-N-[(3-methylphenyl)methyl]-N-(propan-2-yl)propanamide

• ChemBase编号: 477583
• 分子式: C20H25NO2
• 平均质量: 311.418
• 单一同位素质量: 311.18852905
• SMILES: N(C(=O)CCc1ccc(cc1)O)(Cc1cc(ccc1)C)C(C)C
• Canonical SMILES: Oc1ccc(cc1)CCC(=O)N(C(C)C)Cc1cccc(c1)C
• InChI: InChI=1S/C20H25NO2/c1-15(2)21(14-18-6-4-5-16(3)13-18)20(23)12-9-17-7-10-19(22)11-8-17/h4-8,10-11,13,15,22H,9,12,14H2,1-3H3
• InChIKey: RFKOGDUYHGMPQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-[(3-methylphenyl)methyl]-N-(propan-2-yl)propanamide
• IUPAC传统名: 3-(4-hydroxyphenyl)-N-isopropyl-N-[(3-methylphenyl)methyl]propanamide
• 别名: 3-(4-hydroxyphenyl)-N-isopropyl-N-(3-methylbenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.505264
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.4036417
• LogD (pH = 7.4): 4.4003096
• Log P: 4.4036846
• 摩尔折射率: 94.3843 cm^3
• 极化性: 36.404427 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: 3.73
• LOG S: -4.08
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6