N-[3-(3-ethylphenoxy)propyl]-3-hydroxy-N-methylpropanamide

• ChemBase编号: 827787
• 分子式: C15H23NO3
• 平均质量: 265.34802
• 单一同位素质量: 265.1677936
• SMILES: C(=O)(N(CCCOc1cc(ccc1)CC)C)CCO
• Canonical SMILES: OCCC(=O)N(CCCOc1cccc(c1)CC)C
• InChI: InChI=1S/C15H23NO3/c1-3-13-6-4-7-14(12-13)19-11-5-9-16(2)15(18)8-10-17/h4,6-7,12,17H,3,5,8-11H2,1-2H3
• InChIKey: KDSHVRGHAXJTIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-ethylphenoxy)propyl]-3-hydroxy-N-methylpropanamide
• IUPAC传统名: N-[3-(3-ethylphenoxy)propyl]-3-hydroxy-N-methylpropanamide
• 别名: N-[3-(3-ethylphenoxy)propyl]-3-hydroxy-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.771133
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4988278
• LogD (pH = 7.4): 1.4988279
• Log P: 1.4988279
• 摩尔折射率: 75.7207 cm^3
• 极化性: 29.328762 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.42
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 8