2-(dimethylamino)-N-methyl-2-(4-methylphenyl)-N-(thian-4-yl)acetamide

• ChemBase编号: 691121
• 分子式: C17H26N2OS
• 平均质量: 306.46614
• 单一同位素质量: 306.17658446
• SMILES: C(=O)(N(C1CCSCC1)C)C(c1ccc(cc1)C)N(C)C
• Canonical SMILES: Cc1ccc(cc1)C(C(=O)N(C1CCSCC1)C)N(C)C
• InChI: InChI=1S/C17H26N2OS/c1-13-5-7-14(8-6-13)16(18(2)3)17(20)19(4)15-9-11-21-12-10-15/h5-8,15-16H,9-12H2,1-4H3
• InChIKey: QOGUUHACVUAOJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-methyl-2-(4-methylphenyl)-N-(thian-4-yl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-methyl-2-(4-methylphenyl)-N-(thian-4-yl)acetamide
• 别名: 2-(dimethylamino)-N-methyl-2-(4-methylphenyl)-N-(tetrahydro-2H-thiopyran-4-yl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.6999771
• LogD (pH = 7.4): 2.3015847
• Log P: 2.6110733
• 摩尔折射率: 91.5405 cm^3
• 极化性: 35.581303 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.84
• LOG S: -3.86
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4