N-[1-(4-hydroxyphenyl)propyl]-3-methoxy-2,2-dimethylpropanamide

• ChemBase编号: 779083
• 分子式: C15H23NO3
• 平均质量: 265.34802
• 单一同位素质量: 265.1677936
• SMILES: C(=O)(C(COC)(C)C)NC(c1ccc(cc1)O)CC
• Canonical SMILES: CCC(c1ccc(cc1)O)NC(=O)C(COC)(C)C
• InChI: InChI=1S/C15H23NO3/c1-5-13(11-6-8-12(17)9-7-11)16-14(18)15(2,3)10-19-4/h6-9,13,17H,5,10H2,1-4H3,(H,16,18)
• InChIKey: AOIHUERIWFIYOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-hydroxyphenyl)propyl]-3-methoxy-2,2-dimethylpropanamide
• IUPAC传统名: N-[1-(4-hydroxyphenyl)propyl]-3-methoxy-2,2-dimethylpropanamide
• 别名: N-[1-(4-hydroxyphenyl)propyl]-3-methoxy-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 9.485474
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.71524
• LogD (pH = 7.4): 2.711753
• Log P: 2.7152848
• 摩尔折射率: 75.1272 cm^3
• 极化性: 29.401917 Å^3
• 极化表面积: 58.56 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: 3
• 质子供体: 2
• Log P: 1.59
• LOG S: -1.91
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6