4-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyridine

• ChemBase编号: 435586
• 分子式: C19H15N3O4
• 平均质量: 349.3401
• 单一同位素质量: 349.10625598
• SMILES: c12c(noc2CCN(C1)C(=O)c1ccncc1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccncc1)N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H15N3O4/c23-19(12-3-6-20-7-4-12)22-8-5-15-14(10-22)18(21-26-15)13-1-2-16-17(9-13)25-11-24-16/h1-4,6-7,9H,5,8,10-11H2
• InChIKey: WWCOGNDIJUJRHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyridine
• IUPAC传统名: 4-[3-(2H-1,3-benzodioxol-5-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyridine
• 别名: 3-(1,3-benzodioxol-5-yl)-5-isonicotinoyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5272764
• LogD (pH = 7.4): 1.5300462
• Log P: 1.5300816
• 摩尔折射率: 92.6561 cm^3
• 极化性: 36.05845 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.17
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 2