2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[1-(2,4-dimethylphenyl)propyl]acetamide

• ChemBase编号: 762881
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: s1c(nnc1N)CC(=O)NC(c1c(cc(cc1)C)C)CC
• Canonical SMILES: CCC(c1ccc(cc1C)C)NC(=O)Cc1nnc(s1)N
• InChI: InChI=1S/C15H20N4OS/c1-4-12(11-6-5-9(2)7-10(11)3)17-13(20)8-14-18-19-15(16)21-14/h5-7,12H,4,8H2,1-3H3,(H2,16,19)(H,17,20)
• InChIKey: DWQJBPCVJJQNMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[1-(2,4-dimethylphenyl)propyl]acetamide
• IUPAC传统名: 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[1-(2,4-dimethylphenyl)propyl]acetamide
• 别名: 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[1-(2,4-dimethylphenyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.084603
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.726053
• LogD (pH = 7.4): 2.7260559
• Log P: 2.7260559
• 摩尔折射率: 86.7044 cm^3
• 极化性: 31.92477 Å^3
• 极化表面积: 80.9 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: 3
• 质子供体: 2
• Log P: 2.4
• LOG S: -3.47
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 5