N-(furan-2-ylmethyl)-1-[(4-methylphenyl)methyl]-5-oxo-N-(prop-2-en-1-yl)pyrrolidine-3-carboxamide

• ChemBase编号: 722269
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: C1(C(=O)N(Cc2occc2)CC=C)CN(C(=O)C1)Cc1ccc(cc1)C
• Canonical SMILES: C=CCN(C(=O)C1CC(=O)N(C1)Cc1ccc(cc1)C)Cc1ccco1
• InChI: InChI=1S/C21H24N2O3/c1-3-10-22(15-19-5-4-11-26-19)21(25)18-12-20(24)23(14-18)13-17-8-6-16(2)7-9-17/h3-9,11,18H,1,10,12-15H2,2H3
• InChIKey: OEELILXSNBZQPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-1-[(4-methylphenyl)methyl]-5-oxo-N-(prop-2-en-1-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-1-[(4-methylphenyl)methyl]-5-oxo-N-(prop-2-en-1-yl)pyrrolidine-3-carboxamide
• 别名: N-allyl-N-(2-furylmethyl)-1-(4-methylbenzyl)-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4169922
• LogD (pH = 7.4): 2.4169924
• Log P: 2.4169924
• 摩尔折射率: 100.6761 cm^3
• 极化性: 38.407795 Å^3
• 极化表面积: 53.76 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: 0
• Log P: 3.88
• LOG S: -5.09
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 7