3-[2-(4-methylphenyl)-5-oxopyrrolidin-2-yl]-N,N-bis(prop-2-en-1-yl)propanamide

• ChemBase编号: 319394
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: N1C(c2ccc(cc2)C)(CCC(=O)N(CC=C)CC=C)CCC1=O
• Canonical SMILES: C=CCN(C(=O)CCC1(CCC(=O)N1)c1ccc(cc1)C)CC=C
• InChI: InChI=1S/C20H26N2O2/c1-4-14-22(15-5-2)19(24)11-13-20(12-10-18(23)21-20)17-8-6-16(3)7-9-17/h4-9H,1-2,10-15H2,3H3,(H,21,23)
• InChIKey: USHMSLKXIFBQNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-methylphenyl)-5-oxopyrrolidin-2-yl]-N,N-bis(prop-2-en-1-yl)propanamide
• IUPAC传统名: 3-[2-(4-methylphenyl)-5-oxopyrrolidin-2-yl]-N,N-bis(prop-2-en-1-yl)propanamide
• 别名: N,N-diallyl-3-[2-(4-methylphenyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.094123
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7483869
• LogD (pH = 7.4): 2.7483866
• Log P: 2.7483873
• 摩尔折射率: 96.9515 cm^3
• 极化性: 37.238216 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.52
• LOG S: -2.75
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8