N-{3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl}-1,2,3-thiadiazole-4-carboxamide

• ChemBase编号: 582928
• 分子式: C18H13N5O2S
• 平均质量: 363.39312
• 单一同位素质量: 363.07899568
• SMILES: n1c(noc1c1cc(NC(=O)c2nnsc2)ccc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1noc(n1)c1cccc(c1)NC(=O)c1csnn1
• InChI: InChI=1S/C18H13N5O2S/c1-11-5-7-12(8-6-11)16-20-18(25-22-16)13-3-2-4-14(9-13)19-17(24)15-10-26-23-21-15/h2-10H,1H3,(H,19,24)
• InChIKey: VCPUJJQSBQYGGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl}-1,2,3-thiadiazole-4-carboxamide
• IUPAC传统名: N-{3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl}-1,2,3-thiadiazole-4-carboxamide
• 别名: N-{3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl}-1,2,3-thiadiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.577598
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.4671617
• LogD (pH = 7.4): 4.4644213
• Log P: 4.467197
• 摩尔折射率: 121.6875 cm^3
• 极化性: 37.324936 Å^3
• 极化表面积: 93.8 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: 6
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.56
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 4