2-(dimethylamino)-N-methyl-2-(3-methylphenyl)-N-[2-(phenylsulfanyl)ethyl]acetamide

• ChemBase编号: 687445
• 分子式: C20H26N2OS
• 平均质量: 342.49824
• 单一同位素质量: 342.17658446
• SMILES: C(=O)(C(c1cc(ccc1)C)N(C)C)N(CCSc1ccccc1)C
• Canonical SMILES: Cc1cccc(c1)C(C(=O)N(CCSc1ccccc1)C)N(C)C
• InChI: InChI=1S/C20H26N2OS/c1-16-9-8-10-17(15-16)19(21(2)3)20(23)22(4)13-14-24-18-11-6-5-7-12-18/h5-12,15,19H,13-14H2,1-4H3
• InChIKey: DLYCJCBLYJKNAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-methyl-2-(3-methylphenyl)-N-[2-(phenylsulfanyl)ethyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-N-methyl-2-(3-methylphenyl)-N-[2-(phenylsulfanyl)ethyl]acetamide
• 别名: 2-(dimethylamino)-N-methyl-2-(3-methylphenyl)-N-[2-(phenylthio)ethyl]acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0358183
• LogD (pH = 7.4): 3.628729
• Log P: 3.9286656
• 摩尔折射率: 104.1385 cm^3
• 极化性: 40.386997 Å^3
• 极化表面积: 23.55 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: 4.24
• LOG S: -5.32
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7