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

• ChemBase编号: 458827
• 分子式: C20H22N2O6
• 平均质量: 386.39848
• 单一同位素质量: 386.14778643
• SMILES: c12c(noc1CCN(C2)C(=O)COCC1OCCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2)COCC1CCCO1
• InChI: InChI=1S/C20H22N2O6/c23-19(11-24-10-14-2-1-7-25-14)22-6-5-16-15(9-22)20(21-28-16)13-3-4-17-18(8-13)27-12-26-17/h3-4,8,14H,1-2,5-7,9-12H2
• InChIKey: CNLQELMTSPRLFS-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-(oxolan-2-ylmethoxy)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-(oxolan-2-ylmethoxy)ethanone
• 别名: 3-(1,3-benzodioxol-5-yl)-5-[(tetrahydrofuran-2-ylmethoxy)acetyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 19.770136
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1380469
• LogD (pH = 7.4): 1.1380471
• Log P: 1.1380471
• 摩尔折射率: 98.8506 cm^3
• 极化性: 39.31842 Å^3
• 极化表面积: 83.26 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: 7
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.88
• 极化表面积: 83.26 Å^2
• 可自由旋转的化学键: 5