3-ethoxy-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]propanamide

• ChemBase编号: 436172
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N1(C(=O)CC(C1)NC(=O)CCOCC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCOCCC(=O)NC1CC(=O)N(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C20H24N2O3/c1-2-25-11-10-19(23)21-17-12-20(24)22(14-17)13-16-8-5-7-15-6-3-4-9-18(15)16/h3-9,17H,2,10-14H2,1H3,(H,21,23)
• InChIKey: GBDBWQCKXDEASB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethoxy-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]propanamide
• IUPAC传统名: 3-ethoxy-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]propanamide
• 别名: 3-ethoxy-N-[1-(1-naphthylmethyl)-5-oxopyrrolidin-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.713771
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5706844
• LogD (pH = 7.4): 1.5706844
• Log P: 1.5706844
• 摩尔折射率: 96.4276 cm^3
• 极化性: 38.625816 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.09
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7