3-hydroxy-N-({1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase编号: 397124
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: C(=O)(NCC1CN(Cc2ccc(cc2)OC)CC1)c1cc(O)ccc1
• Canonical SMILES: COc1ccc(cc1)CN1CCC(C1)CNC(=O)c1cccc(c1)O
• InChI: InChI=1S/C20H24N2O3/c1-25-19-7-5-15(6-8-19)13-22-10-9-16(14-22)12-21-20(24)17-3-2-4-18(23)11-17/h2-8,11,16,23H,9-10,12-14H2,1H3,(H,21,24)
• InChIKey: OYZYOXMFGRYMBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-N-({1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC传统名: 3-hydroxy-N-({1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl}methyl)benzamide
• 别名: 3-hydroxy-N-{[1-(4-methoxybenzyl)pyrrolidin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.055762
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6009834
• LogD (pH = 7.4): 1.100906
• Log P: 1.8476653
• 摩尔折射率: 98.6591 cm^3
• 极化性: 37.71862 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: 2.29
• LOG S: -3.06
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6