N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-propyl-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 569290
• 分子式: C13H18N4OS2
• 平均质量: 310.43822
• 单一同位素质量: 310.09220322
• SMILES: c1(C(=O)N(CCc2c(ncs2)C)C)c(nns1)CCC
• Canonical SMILES: CCCc1nnsc1C(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C13H18N4OS2/c1-4-5-10-12(20-16-15-10)13(18)17(3)7-6-11-9(2)14-8-19-11/h8H,4-7H2,1-3H3
• InChIKey: BMIBTJZUIWEMAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-propyl-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-propyl-1,2,3-thiadiazole-5-carboxamide
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-propyl-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2042987
• LogD (pH = 7.4): 2.2046225
• Log P: 2.2046266
• 摩尔折射率: 81.8933 cm^3
• 极化性: 30.296091 Å^3
• 极化表面积: 58.98 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: 0
• Log P: 1.4
• LOG S: -2.66
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 6