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

• ChemBase编号: 643317
• 分子式: C14H13N5O2S
• 平均质量: 315.35032
• 单一同位素质量: 315.07899568
• SMILES: n1c(noc1CN(C(=O)c1nnsc1)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)CN(C(=O)c1csnn1)C
• InChI: InChI=1S/C14H13N5O2S/c1-9-4-3-5-10(6-9)13-15-12(21-17-13)7-19(2)14(20)11-8-22-18-16-11/h3-6,8H,7H2,1-2H3
• InChIKey: AYARWKHPCRAXCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4971852
• LogD (pH = 7.4): 2.4971855
• Log P: 2.4971855
• 摩尔折射率: 93.8638 cm^3
• 极化性: 30.611038 Å^3
• 极化表面积: 85.01 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: 0
• Log P: 0.7
• LOG S: -2.09
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 4