N-ethyl-3-(4-hydroxyphenyl)-N-(oxan-4-ylmethyl)benzamide

• ChemBase编号: 510801
• 分子式: C21H25NO3
• 平均质量: 339.4281
• 单一同位素质量: 339.18344367
• SMILES: C(=O)(N(CC1CCOCC1)CC)c1cc(c2ccc(cc2)O)ccc1
• Canonical SMILES: CCN(C(=O)c1cccc(c1)c1ccc(cc1)O)CC1CCOCC1
• InChI: InChI=1S/C21H25NO3/c1-2-22(15-16-10-12-25-13-11-16)21(24)19-5-3-4-18(14-19)17-6-8-20(23)9-7-17/h3-9,14,16,23H,2,10-13,15H2,1H3
• InChIKey: WVHUHPXTLOOFAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-(4-hydroxyphenyl)-N-(oxan-4-ylmethyl)benzamide
• IUPAC传统名: N-ethyl-3-(4-hydroxyphenyl)-N-(oxan-4-ylmethyl)benzamide
• 别名: N-ethyl-4'-hydroxy-N-(tetrahydro-2H-pyran-4-ylmethyl)biphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.861734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.393474
• LogD (pH = 7.4): 3.3920047
• Log P: 3.3934932
• 摩尔折射率: 100.089 cm^3
• 极化性: 39.41874 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.42
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5