2-(dimethylamino)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(3-methylphenyl)acetamide

• ChemBase编号: 344018
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: c1(c(nns1)C)CN(C(=O)C(c1cc(ccc1)C)N(C)C)C
• Canonical SMILES: Cc1cccc(c1)C(C(=O)N(Cc1snnc1C)C)N(C)C
• InChI: InChI=1S/C16H22N4OS/c1-11-7-6-8-13(9-11)15(19(3)4)16(21)20(5)10-14-12(2)17-18-22-14/h6-9,15H,10H2,1-5H3
• InChIKey: NGDCFTUJRSLFML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(3-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(3-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-methyl-2-(3-methylphenyl)-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4430574
• LogD (pH = 7.4): 2.035741
• Log P: 2.3354335
• 摩尔折射率: 90.3736 cm^3
• 极化性: 34.15545 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.06
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5