2-hydroxy-N-({1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl}methyl)acetamide

• ChemBase编号: 854829
• 分子式: C14H20N2O3
• 平均质量: 264.3202
• 单一同位素质量: 264.14739251
• SMILES: N1(Cc2cc(O)ccc2)CC(CNC(=O)CO)CC1
• Canonical SMILES: OCC(=O)NCC1CCN(C1)Cc1cccc(c1)O
• InChI: InChI=1S/C14H20N2O3/c17-10-14(19)15-7-12-4-5-16(9-12)8-11-2-1-3-13(18)6-11/h1-3,6,12,17-18H,4-5,7-10H2,(H,15,19)
• InChIKey: SUWLRNXIJNPLJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-({1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl}methyl)acetamide
• IUPAC传统名: 2-hydroxy-N-({1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl}methyl)acetamide
• 别名: 2-hydroxy-N-{[1-(3-hydroxybenzyl)pyrrolidin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.478921
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.9607546
• LogD (pH = 7.4): -1.2087126
• Log P: -0.37562189
• 摩尔折射率: 73.2276 cm^3
• 极化性: 28.295008 Å^3
• 极化表面积: 72.8 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: 4
• 质子供体: 3
• Log P: -0.25
• LOG S: -1.65
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5