2-methoxy-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]acetamide

• ChemBase编号: 380961
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: N1(C(=O)CC(C1)NC(=O)COC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: COCC(=O)NC1CC(=O)N(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C18H20N2O3/c1-23-12-17(21)19-15-9-18(22)20(11-15)10-14-7-4-6-13-5-2-3-8-16(13)14/h2-8,15H,9-12H2,1H3,(H,19,21)
• InChIKey: SVXKQFQDZWKFEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-methoxy-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]acetamide
• 别名: 2-methoxy-N-[1-(1-naphthylmethyl)-5-oxo-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.0731535
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.97686374
• LogD (pH = 7.4): 0.9768637
• Log P: 0.97686374
• 摩尔折射率: 86.9796 cm^3
• 极化性: 34.93862 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -1.93
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4