3-{2-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-oxoethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 378638
• 分子式: C17H15N5O5
• 平均质量: 369.3315
• 单一同位素质量: 369.10731861
• SMILES: c12c(noc2CCN(C1)C(=O)Cc1[nH]c(=O)[nH]n1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2)Cc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C17H15N5O5/c23-15(6-14-18-17(24)20-19-14)22-4-3-11-10(7-22)16(21-27-11)9-1-2-12-13(5-9)26-8-25-12/h1-2,5H,3-4,6-8H2,(H2,18,19,20,24)
• InChIKey: QEYIVFILWVQFRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-oxoethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{2-[3-(2H-1,3-benzodioxol-5-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-oxoethyl}-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-{2-[3-(1,3-benzodioxol-5-yl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-2-oxoethyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.467206
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.44886222
• LogD (pH = 7.4): 0.41638833
• Log P: 0.44929537
• 摩尔折射率: 91.0085 cm^3
• 极化性: 35.545364 Å^3
• 极化表面积: 118.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.62
• LOG S: -2.67
• 极化表面积: 126.34 Å^2
• 可自由旋转的化学键: 3