1-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(pyridin-4-yl)ethan-1-one

• ChemBase编号: 858454
• 分子式: C20H17N3O4
• 平均质量: 363.36668
• 单一同位素质量: 363.12190604
• SMILES: c12c(noc2CCN(C1)C(=O)Cc1ccncc1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2)Cc1ccncc1
• InChI: InChI=1S/C20H17N3O4/c24-19(9-13-3-6-21-7-4-13)23-8-5-16-15(11-23)20(22-27-16)14-1-2-17-18(10-14)26-12-25-17/h1-4,6-7,10H,5,8-9,11-12H2
• InChIKey: ISKQUWZYTSARDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(pyridin-4-yl)ethan-1-one
• IUPAC传统名: 1-[3-(2H-1,3-benzodioxol-5-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(pyridin-4-yl)ethanone
• 别名: 3-(1,3-benzodioxol-5-yl)-5-(4-pyridinylacetyl)-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): 1.3969231
• LogD (pH = 7.4): 1.5085629
• Log P: 1.510247
• 摩尔折射率: 96.7075 cm^3
• 极化性: 38.106686 Å^3
• 极化表面积: 77.69 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: 6
• 质子供体: 0
• Log P: 2.36
• LOG S: -2.45
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 3