N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-2-(2-oxopyrrolidin-1-yl)acetamide

• ChemBase编号: 790466
• 分子式: C17H24N2O2S
• 平均质量: 320.44966
• 单一同位素质量: 320.15584902
• SMILES: N1(C(=O)CCC1)CC(=O)N(CCCSc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)SCCCN(C(=O)CN1CCCC1=O)C
• InChI: InChI=1S/C17H24N2O2S/c1-14-6-8-15(9-7-14)22-12-4-10-18(2)17(21)13-19-11-3-5-16(19)20/h6-9H,3-5,10-13H2,1-2H3
• InChIKey: YIGUIASQXNJJHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-2-(2-oxopyrrolidin-1-yl)acetamide
• IUPAC传统名: N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-2-(2-oxopyrrolidin-1-yl)acetamide
• 别名: N-methyl-N-{3-[(4-methylphenyl)thio]propyl}-2-(2-oxopyrrolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.512917
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6620008
• LogD (pH = 7.4): 1.6620008
• Log P: 1.6620008
• 摩尔折射率: 91.6585 cm^3
• 极化性: 35.238552 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7