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

• ChemBase编号: 635230
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: c12c(noc2CCN(C1)C(=O)C(OC(C)C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CC(OC(C(=O)N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2)C)C
• InChI: InChI=1S/C19H22N2O5/c1-11(2)25-12(3)19(22)21-7-6-15-14(9-21)18(20-26-15)13-4-5-16-17(8-13)24-10-23-16/h4-5,8,11-12H,6-7,9-10H2,1-3H3
• InChIKey: LOMHDQMQBKDKPO-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-(propan-2-yloxy)propan-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-isopropoxypropan-1-one
• 别名: 3-(1,3-benzodioxol-5-yl)-5-(2-isopropoxypropanoyl)-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): 2.061605
• LogD (pH = 7.4): 2.0616052
• Log P: 2.0616052
• 摩尔折射率: 94.2572 cm^3
• 极化性: 37.484085 Å^3
• 极化表面积: 74.03 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: 6
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.57
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 4