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

• ChemBase编号: 372431
• 分子式: C15H15N5O2S
• 平均质量: 329.3769
• 单一同位素质量: 329.09464575
• SMILES: c1(nc(sc1)NC)C(=O)N(Cc1oc(nn1)c1ccccc1)C
• Canonical SMILES: CNc1scc(n1)C(=O)N(Cc1nnc(o1)c1ccccc1)C
• InChI: InChI=1S/C15H15N5O2S/c1-16-15-17-11(9-23-15)14(21)20(2)8-12-18-19-13(22-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,16,17)
• InChIKey: RFKQFPMSOSPPHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.207579
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2767513
• LogD (pH = 7.4): 1.2767589
• Log P: 1.276759
• 摩尔折射率: 99.4001 cm^3
• 极化性: 32.64546 Å^3
• 极化表面积: 84.15 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: 5
• 质子供体: 1
• Log P: -0.72
• LOG S: -2.3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5