1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-{1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}urea

• ChemBase编号: 495515
• 分子式: C15H16N6O2S
• 平均质量: 344.39154
• 单一同位素质量: 344.10554478
• SMILES: n1c(noc1C(NC(=O)Nc1nc(ns1)C)C)c1c(C)cccc1
• Canonical SMILES: O=C(NC(c1onc(n1)c1ccccc1C)C)Nc1snc(n1)C
• InChI: InChI=1S/C15H16N6O2S/c1-8-6-4-5-7-11(8)12-18-13(23-20-12)9(2)16-14(22)19-15-17-10(3)21-24-15/h4-7,9H,1-3H3,(H2,16,17,19,21,22)
• InChIKey: MIPVYDOVZCOCNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.258112
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7727718
• LogD (pH = 7.4): 3.7722042
• Log P: 3.772785
• 摩尔折射率: 103.1157 cm^3
• 极化性: 33.700386 Å^3
• 极化表面积: 105.83 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: 2
• Log P: 2.06
• LOG S: -3.47
• 极化表面积: 105.83 Å^2
• 可自由旋转的化学键: 4