N-methyl-3-{2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(oxolan-3-yl)propanamide

• ChemBase编号: 491255
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1C(Cc2ccc(cc2)C)(CCC(=O)N(C2CCOC2)C)CCC1=O
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N(C1COCC1)C)Cc1ccc(cc1)C
• InChI: InChI=1S/C20H28N2O3/c1-15-3-5-16(6-4-15)13-20(10-7-18(23)21-20)11-8-19(24)22(2)17-9-12-25-14-17/h3-6,17H,7-14H2,1-2H3,(H,21,23)
• InChIKey: STYRDLCLJCLLGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(oxolan-3-yl)propanamide
• IUPAC传统名: N-methyl-3-{2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(oxolan-3-yl)propanamide
• 别名: N-methyl-3-[2-(4-methylbenzyl)-5-oxo-2-pyrrolidinyl]-N-(tetrahydro-3-furanyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.486163
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4757749
• LogD (pH = 7.4): 1.4757752
• Log P: 1.4757754
• 摩尔折射率: 96.9912 cm^3
• 极化性: 37.686176 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 1.84
• LOG S: -1.6
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6