3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-methyl-1-(3-phenyl-1,2,4-thiadiazol-5-yl)urea

• ChemBase编号: 328480
• 分子式: C16H16N6O2S
• 平均质量: 356.40224
• 单一同位素质量: 356.10554478
• SMILES: n1c(NC(=O)N(Cc2nc(on2)C2CC2)C)snc1c1ccccc1
• Canonical SMILES: O=C(N(Cc1noc(n1)C1CC1)C)Nc1snc(n1)c1ccccc1
• InChI: InChI=1S/C16H16N6O2S/c1-22(9-12-17-14(24-20-12)11-7-8-11)16(23)19-15-18-13(21-25-15)10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,18,19,21,23)
• InChIKey: CGZBKWXSINDNDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.212036
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6992571
• LogD (pH = 7.4): 3.6986206
• Log P: 3.6992664
• 摩尔折射率: 105.8765 cm^3
• 极化性: 34.889313 Å^3
• 极化表面积: 97.04 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: 6
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.33
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 5