N-ethyl-3-(4-hydroxyphenyl)-N-(oxan-2-ylmethyl)benzamide

• ChemBase编号: 419084
• 分子式: C21H25NO3
• 平均质量: 339.4281
• 单一同位素质量: 339.18344367
• SMILES: C(=O)(N(CC1OCCCC1)CC)c1cc(c2ccc(cc2)O)ccc1
• Canonical SMILES: CCN(C(=O)c1cccc(c1)c1ccc(cc1)O)CC1CCCCO1
• InChI: InChI=1S/C21H25NO3/c1-2-22(15-20-8-3-4-13-25-20)21(24)18-7-5-6-17(14-18)16-9-11-19(23)12-10-16/h5-7,9-12,14,20,23H,2-4,8,13,15H2,1H3
• InChIKey: AYRIWSJAUPADFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 3.834845
• LogD (pH = 7.4): 3.8333755
• Log P: 3.834864
• 摩尔折射率: 99.6512 cm^3
• 极化性: 39.41872 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
• Acid pKa: 9.861727
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 3.77
• LOG S: -4.31
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3