N-(3-methoxypropyl)-2-(2-methyl-5-oxopyrrolidin-1-yl)-N-[(4-methylphenyl)methyl]acetamide

• ChemBase编号: 480215
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(CC(=O)N(Cc2ccc(cc2)C)CCCOC)C(=O)CCC1C
• Canonical SMILES: COCCCN(C(=O)CN1C(C)CCC1=O)Cc1ccc(cc1)C
• InChI: InChI=1S/C19H28N2O3/c1-15-5-8-17(9-6-15)13-20(11-4-12-24-3)19(23)14-21-16(2)7-10-18(21)22/h5-6,8-9,16H,4,7,10-14H2,1-3H3
• InChIKey: KJWCLQSNFWFUCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-2-(2-methyl-5-oxopyrrolidin-1-yl)-N-[(4-methylphenyl)methyl]acetamide
• IUPAC传统名: N-(3-methoxypropyl)-2-(2-methyl-5-oxopyrrolidin-1-yl)-N-[(4-methylphenyl)methyl]acetamide
• 别名: N-(3-methoxypropyl)-N-(4-methylbenzyl)-2-(2-methyl-5-oxopyrrolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.419918
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4299133
• LogD (pH = 7.4): 1.4299134
• Log P: 1.4299134
• 摩尔折射率: 94.8363 cm^3
• 极化性: 36.570107 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: 1.83
• LOG S: -3.19
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8