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

• ChemBase编号: 667917
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1C(Cc2occc2)(CCC(=O)NCCC2=CCCCC2)CCC1=O
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccco1)NCCC1=CCCCC1
• InChI: InChI=1S/C20H28N2O3/c23-18(21-13-10-16-5-2-1-3-6-16)8-11-20(12-9-19(24)22-20)15-17-7-4-14-25-17/h4-5,7,14H,1-3,6,8-13,15H2,(H,21,23)(H,22,24)
• InChIKey: DCKUUAYBLAASDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-3-[2-(2-furylmethyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.868047
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.7443151
• LogD (pH = 7.4): 1.7443153
• Log P: 1.7443154
• 摩尔折射率: 97.2175 cm^3
• 极化性: 37.380093 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: 2.52
• LOG S: -2.67
• 极化表面积: 71.34 Å^2
• 可自由旋转的化学键: 8