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

• ChemBase编号: 841901
• 分子式: C18H20N2O5
• 平均质量: 344.3618
• 单一同位素质量: 344.13722175
• SMILES: c12c(noc2CCN(C1)C(=O)C(OC)(C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: COC(C(=O)N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2)(C)C
• InChI: InChI=1S/C18H20N2O5/c1-18(2,22-3)17(21)20-7-6-13-12(9-20)16(19-25-13)11-4-5-14-15(8-11)24-10-23-14/h4-5,8H,6-7,9-10H2,1-3H3
• InChIKey: BIVIAIGTZWNYQN-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-methoxy-2-methylpropan-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-methoxy-2-methylpropan-1-one
• 别名: 3-(1,3-benzodioxol-5-yl)-5-(2-methoxy-2-methylpropanoyl)-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): 1.7209879
• LogD (pH = 7.4): 1.7209883
• Log P: 1.7209883
• 摩尔折射率: 89.8031 cm^3
• 极化性: 35.648067 Å^3
• 极化表面积: 74.03 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: 1.53
• LOG S: -3.02
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 3