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

• ChemBase编号: 562673
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: n1nc(sc1CNC(=O)C(c1cc(ccc1)C)N(C)C)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)C(c1cccc(c1)C)N(C)C
• InChI: InChI=1S/C16H22N4OS/c1-5-13-18-19-14(22-13)10-17-16(21)15(20(3)4)12-8-6-7-11(2)9-12/h6-9,15H,5,10H2,1-4H3,(H,17,21)
• InChIKey: OVEGOBWFQJIVSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.759308
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.074911825
• LogD (pH = 7.4): 1.6496673
• Log P: 1.9310232
• 摩尔折射率: 90.5291 cm^3
• 极化性: 34.14453 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -2.89
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6