N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-4-phenyl-1,3-thiazole-2-carboxamide

• ChemBase编号: 378682
• 分子式: C15H14N4OS2
• 平均质量: 330.42786
• 单一同位素质量: 330.06090309
• SMILES: c1(nc(cs1)c1ccccc1)C(=O)N(Cc1c(nns1)C)C
• Canonical SMILES: CN(C(=O)c1scc(n1)c1ccccc1)Cc1snnc1C
• InChI: InChI=1S/C15H14N4OS2/c1-10-13(22-18-17-10)8-19(2)15(20)14-16-12(9-21-14)11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3
• InChIKey: ZYKWZBRYPUUWGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-4-phenyl-1,3-thiazole-2-carboxamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-4-phenyl-1,3-thiazole-2-carboxamide
• 别名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-4-phenyl-1,3-thiazole-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.917671
• LogD (pH = 7.4): 2.917672
• Log P: 2.917672
• 摩尔折射率: 87.6658 cm^3
• 极化性: 33.882347 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.93
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4