N-ethyl-3-(4-hydroxyphenyl)-N-[2-(pyrrolidin-1-yl)ethyl]benzamide

• ChemBase编号: 575783
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: C(=O)(c1cc(c2ccc(cc2)O)ccc1)N(CCN1CCCC1)CC
• Canonical SMILES: CCN(C(=O)c1cccc(c1)c1ccc(cc1)O)CCN1CCCC1
• InChI: InChI=1S/C21H26N2O2/c1-2-23(15-14-22-12-3-4-13-22)21(25)19-7-5-6-18(16-19)17-8-10-20(24)11-9-17/h5-11,16,24H,2-4,12-15H2,1H3
• InChIKey: PLNNLLHJVOERCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-(4-hydroxyphenyl)-N-[2-(pyrrolidin-1-yl)ethyl]benzamide
• IUPAC传统名: N-ethyl-3-(4-hydroxyphenyl)-N-[2-(pyrrolidin-1-yl)ethyl]benzamide
• 别名: N-ethyl-4'-hydroxy-N-(2-pyrrolidin-1-ylethyl)biphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.881077
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.499972
• LogD (pH = 7.4): 2.245228
• Log P: 3.2170556
• 摩尔折射率: 102.3556 cm^3
• 极化性: 40.277817 Å^3
• 极化表面积: 43.78 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: 3.75
• LOG S: -4.29
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6