2-(dimethylamino)-2-(3-methylphenyl)-N-[3-(methylsulfanyl)propyl]acetamide

• ChemBase编号: 499956
• 分子式: C15H24N2OS
• 平均质量: 280.42886
• 单一同位素质量: 280.1609344
• SMILES: c1(C(C(=O)NCCCSC)N(C)C)cc(ccc1)C
• Canonical SMILES: CSCCCNC(=O)C(c1cccc(c1)C)N(C)C
• InChI: InChI=1S/C15H24N2OS/c1-12-7-5-8-13(11-12)14(17(2)3)15(18)16-9-6-10-19-4/h5,7-8,11,14H,6,9-10H2,1-4H3,(H,16,18)
• InChIKey: VMUSRZNGJUHHMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-methylphenyl)-N-[3-(methylsulfanyl)propyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-methylphenyl)-N-[3-(methylsulfanyl)propyl]acetamide
• 别名: 2-(dimethylamino)-2-(3-methylphenyl)-N-[3-(methylthio)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.830233
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.68633497
• LogD (pH = 7.4): 2.2613654
• Log P: 2.5429733
• 摩尔折射率: 84.028 cm^3
• 极化性: 32.625362 Å^3
• 极化表面积: 32.34 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: 1
• Log P: 2.4
• LOG S: -3.29
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7