N-(2,3-dihydro-1H-inden-1-yl)-3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide

• ChemBase编号: 730823
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1C(Cc2occc2)(CCC(=O)NC2c3c(CC2)cccc3)CCC1=O
• Canonical SMILES: O=C(NC1CCc2c1cccc2)CCC1(CCC(=O)N1)Cc1ccco1
• InChI: InChI=1S/C21H24N2O3/c24-19(22-18-8-7-15-4-1-2-6-17(15)18)9-11-21(12-10-20(25)23-21)14-16-5-3-13-26-16/h1-6,13,18H,7-12,14H2,(H,22,24)(H,23,25)
• InChIKey: ABKURGVUHCBCIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-1-yl)-3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-1-yl)-3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• 别名: N-(2,3-dihydro-1H-inden-1-yl)-3-[2-(2-furylmethyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.891791
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9376938
• LogD (pH = 7.4): 1.937694
• Log P: 1.9376941
• 摩尔折射率: 98.1379 cm^3
• 极化性: 37.99966 Å^3
• 极化表面积: 71.34 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: 3
• 质子供体: 2
• Log P: 2.2
• LOG S: -2.83
• 极化表面积: 71.34 Å^2
• 可自由旋转的化学键: 6