N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)-4-(propan-2-yl)-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 491388
• 分子式: C15H19N3OS2
• 平均质量: 321.46086
• 单一同位素质量: 321.09695424
• SMILES: c1(c(nns1)C(C)C)C(=O)N(Cc1sc(cc1)C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1snnc1C(C)C)Cc1ccc(s1)C
• InChI: InChI=1S/C15H19N3OS2/c1-5-8-18(9-12-7-6-11(4)20-12)15(19)14-13(10(2)3)16-17-21-14/h5-7,10H,1,8-9H2,2-4H3
• InChIKey: LILKUGBBTUMZNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)-4-(propan-2-yl)-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: 4-isopropyl-N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)-1,2,3-thiadiazole-5-carboxamide
• 别名: N-allyl-4-isopropyl-N-[(5-methyl-2-thienyl)methyl]-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): 4.3817725
• LogD (pH = 7.4): 4.3817725
• Log P: 4.3817725
• 摩尔折射率: 88.5263 cm^3
• 极化性: 32.718155 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: 3.09
• LOG S: -4.19
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6