N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]pent-4-enamide

• ChemBase编号: 681856
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: N1(C(=O)CC(C1)NC(=O)CCC=C)Cc1c2c(ccc1)cccc2
• Canonical SMILES: C=CCCC(=O)NC1CC(=O)N(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C20H22N2O2/c1-2-3-11-19(23)21-17-12-20(24)22(14-17)13-16-9-6-8-15-7-4-5-10-18(15)16/h2,4-10,17H,1,3,11-14H2,(H,21,23)
• InChIKey: MWRAHPIXQUQDRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]pent-4-enamide
• IUPAC传统名: N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]pent-4-enamide
• 别名: N-[1-(1-naphthylmethyl)-5-oxo-3-pyrrolidinyl]-4-pentenamide

理论计算性质

JChem

• Acid pKa: 15.832716
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4366703
• LogD (pH = 7.4): 2.4366705
• Log P: 2.4366705
• 摩尔折射率: 94.3992 cm^3
• 极化性: 37.71753 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.54
• LOG S: -3.42
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6