2-(2-hydroxyphenoxy)-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}acetamide

• ChemBase编号: 468252
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: N1(CC(CNC(=O)COc2c(O)cccc2)CC1)C(C)C
• Canonical SMILES: O=C(COc1ccccc1O)NCC1CCN(C1)C(C)C
• InChI: InChI=1S/C16H24N2O3/c1-12(2)18-8-7-13(10-18)9-17-16(20)11-21-15-6-4-3-5-14(15)19/h3-6,12-13,19H,7-11H2,1-2H3,(H,17,20)
• InChIKey: KFFVCCNRDWIRHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyphenoxy)-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(2-hydroxyphenoxy)-N-[(1-isopropylpyrrolidin-3-yl)methyl]acetamide
• 别名: 2-(2-hydroxyphenoxy)-N-[(1-isopropylpyrrolidin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.0963545
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1392274
• LogD (pH = 7.4): -0.91777354
• Log P: 0.78885025
• 摩尔折射率: 82.0423 cm^3
• 极化性: 32.033623 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 1.38
• LOG S: -2.51
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6