N-[2-(2,4-dimethylphenoxy)ethyl]-N-methyl-4-(2-oxopyrrolidin-1-yl)butanamide

• ChemBase编号: 685213
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)CCC1)CCCC(=O)N(CCOc1c(cc(cc1)C)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)OCCN(C(=O)CCCN1CCCC1=O)C
• InChI: InChI=1S/C19H28N2O3/c1-15-8-9-17(16(2)14-15)24-13-12-20(3)18(22)6-4-10-21-11-5-7-19(21)23/h8-9,14H,4-7,10-13H2,1-3H3
• InChIKey: YZLMBNSRFLQRMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-dimethylphenoxy)ethyl]-N-methyl-4-(2-oxopyrrolidin-1-yl)butanamide
• IUPAC传统名: N-[2-(2,4-dimethylphenoxy)ethyl]-N-methyl-4-(2-oxopyrrolidin-1-yl)butanamide
• 别名: N-[2-(2,4-dimethylphenoxy)ethyl]-N-methyl-4-(2-oxopyrrolidin-1-yl)butanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9590257
• LogD (pH = 7.4): 1.9590259
• Log P: 1.959026
• 摩尔折射率: 94.9438 cm^3
• 极化性: 36.481857 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.1
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8