N-[1-(3,4-dimethylphenyl)propyl]-4-(2-oxopyrrolidin-1-yl)butanamide

• ChemBase编号: 681502
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(=O)CCC1)CCCC(=O)NC(c1cc(c(cc1)C)C)CC
• Canonical SMILES: CCC(c1ccc(c(c1)C)C)NC(=O)CCCN1CCCC1=O
• InChI: InChI=1S/C19H28N2O2/c1-4-17(16-10-9-14(2)15(3)13-16)20-18(22)7-5-11-21-12-6-8-19(21)23/h9-10,13,17H,4-8,11-12H2,1-3H3,(H,20,22)
• InChIKey: WYCOTBAHOFMZMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,4-dimethylphenyl)propyl]-4-(2-oxopyrrolidin-1-yl)butanamide
• IUPAC传统名: N-[1-(3,4-dimethylphenyl)propyl]-4-(2-oxopyrrolidin-1-yl)butanamide
• 别名: N-[1-(3,4-dimethylphenyl)propyl]-4-(2-oxopyrrolidin-1-yl)butanamide

理论计算性质

JChem

• Log P: 2.754871
• 摩尔折射率: 93.0503 cm^3
• 极化性: 35.7975 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.834246
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7548707
• LogD (pH = 7.4): 2.754871

Provided by Chembridge

• Log P: 2.45
• LOG S: -3.6
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 2
• 质子供体: 1