4-methyl-N-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 434413
• 分子式: C17H19N3OS
• 平均质量: 313.41726
• 单一同位素质量: 313.12488324
• SMILES: c1(C(=O)N(CC(C)C)CC#Cc2ccccc2)c(nns1)C
• Canonical SMILES: CC(CN(C(=O)c1snnc1C)CC#Cc1ccccc1)C
• InChI: InChI=1S/C17H19N3OS/c1-13(2)12-20(17(21)16-14(3)18-19-22-16)11-7-10-15-8-5-4-6-9-15/h4-6,8-9,13H,11-12H2,1-3H3
• InChIKey: BHYDSSGXRZRWGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: 4-methyl-N-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)-1,2,3-thiadiazole-5-carboxamide
• 别名: N-isobutyl-4-methyl-N-(3-phenylprop-2-yn-1-yl)-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5664055
• LogD (pH = 7.4): 3.5664058
• Log P: 3.5664058
• 摩尔折射率: 87.5921 cm^3
• 极化性: 33.250057 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.39
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6