N-[2-(furan-2-yl)ethyl]-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide

• ChemBase编号: 790704
• 分子式: C24H26N2O3
• 平均质量: 390.47484
• 单一同位素质量: 390.1943427
• SMILES: N1C(Cc2c3c(ccc2)cccc3)(CCC(=O)NCCc2occc2)CCC1=O
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1cccc2c1cccc2)NCCc1ccco1
• InChI: InChI=1S/C24H26N2O3/c27-22(25-15-12-20-8-4-16-29-20)10-13-24(14-11-23(28)26-24)17-19-7-3-6-18-5-1-2-9-21(18)19/h1-9,16H,10-15,17H2,(H,25,27)(H,26,28)
• InChIKey: XIIXZAYVARVHST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.081691
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6716075
• LogD (pH = 7.4): 2.6716077
• Log P: 2.6716077
• 摩尔折射率: 111.7623 cm^3
• 极化性: 44.397327 Å^3
• 极化表面积: 71.34 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.1
• LOG S: -3.3
• 极化表面积: 71.34 Å^2
• 可自由旋转的化学键: 8