2-[(2-methylphenyl)sulfanyl]-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide

• ChemBase编号: 828472
• 分子式: C15H22N2OS
• 平均质量: 278.41298
• 单一同位素质量: 278.14528433
• SMILES: N1(CC(CNC(=O)CSc2c(C)cccc2)CC1)C
• Canonical SMILES: CN1CCC(C1)CNC(=O)CSc1ccccc1C
• InChI: InChI=1S/C15H22N2OS/c1-12-5-3-4-6-14(12)19-11-15(18)16-9-13-7-8-17(2)10-13/h3-6,13H,7-11H2,1-2H3,(H,16,18)
• InChIKey: HFDKJHHLLVMPSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-methylphenyl)sulfanyl]-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide
• IUPAC传统名: 2-[(2-methylphenyl)sulfanyl]-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide
• 别名: 2-[(2-methylphenyl)thio]-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.81098
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.444367
• LogD (pH = 7.4): 0.12312861
• Log P: 1.7826622
• 摩尔折射率: 82.3785 cm^3
• 极化性: 31.88122 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.03
• LOG S: -2.96
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5