2-hydroxy-N-({1-[(4-methoxynaphthalen-1-yl)methyl]pyrrolidin-3-yl}methyl)acetamide

• ChemBase编号: 728262
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: N1(Cc2c3c(c(cc2)OC)cccc3)CC(CNC(=O)CO)CC1
• Canonical SMILES: OCC(=O)NCC1CCN(C1)Cc1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C19H24N2O3/c1-24-18-7-6-15(16-4-2-3-5-17(16)18)12-21-9-8-14(11-21)10-20-19(23)13-22/h2-7,14,22H,8-13H2,1H3,(H,20,23)
• InChIKey: VBIRAEQRUUKWCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-({1-[(4-methoxynaphthalen-1-yl)methyl]pyrrolidin-3-yl}methyl)acetamide
• IUPAC传统名: 2-hydroxy-N-({1-[(4-methoxynaphthalen-1-yl)methyl]pyrrolidin-3-yl}methyl)acetamide
• 别名: 2-hydroxy-N-({1-[(4-methoxy-1-naphthyl)methyl]pyrrolidin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.63221
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3006134
• LogD (pH = 7.4): -0.8576521
• Log P: 1.0168133
• 摩尔折射率: 94.1601 cm^3
• 极化性: 37.71394 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: 1.63
• LOG S: -2.99
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6