5-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}-4-propyl-1,2,3-thiadiazole

• ChemBase编号: 364703
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: c12c(noc2CCN(C(=O)c2c(nns2)CCC)C1)c1ccccc1
• Canonical SMILES: CCCc1nnsc1C(=O)N1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C18H18N4O2S/c1-2-6-14-17(25-21-19-14)18(23)22-10-9-15-13(11-22)16(20-24-15)12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3
• InChIKey: PDPUPWQKLUTCLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}-4-propyl-1,2,3-thiadiazole
• IUPAC传统名: 5-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}-4-propyl-1,2,3-thiadiazole
• 别名: 3-phenyl-5-[(4-propyl-1,2,3-thiadiazol-5-yl)carbonyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1221719
• LogD (pH = 7.4): 3.1221724
• Log P: 3.1221724
• 摩尔折射率: 96.9476 cm^3
• 极化性: 36.88131 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.39
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4