N-ethyl-3-(4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 474803
• 分子式: C16H23NO3
• 平均质量: 277.35872
• 单一同位素质量: 277.1677936
• SMILES: C(=O)(N(CC1OCCC1)CC)CCc1ccc(cc1)O
• Canonical SMILES: CCN(C(=O)CCc1ccc(cc1)O)CC1CCCO1
• InChI: InChI=1S/C16H23NO3/c1-2-17(12-15-4-3-11-20-15)16(19)10-7-13-5-8-14(18)9-6-13/h5-6,8-9,15,18H,2-4,7,10-12H2,1H3
• InChIKey: MTIMBGXSLIKIQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-(4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: N-ethyl-3-(4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)propanamide
• 别名: N-ethyl-3-(4-hydroxyphenyl)-N-(tetrahydrofuran-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.505264
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.167761
• LogD (pH = 7.4): 2.164429
• Log P: 2.167804
• 摩尔折射率: 78.5664 cm^3
• 极化性: 30.518377 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 1.28
• LOG S: -1.74
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6