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

• ChemBase编号: 417716
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c12c(noc2CCN(c2nc(nc(c2)C)CCC)C1)c1cc2c(OCO2)cc1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H22N4O3/c1-3-4-19-22-13(2)9-20(23-19)25-8-7-16-15(11-25)21(24-28-16)14-5-6-17-18(10-14)27-12-26-17/h5-6,9-10H,3-4,7-8,11-12H2,1-2H3
• InChIKey: KMMVAWLYYTXKGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-6-methyl-2-propylpyrimidine
• IUPAC传统名: 4-[3-(2H-1,3-benzodioxol-5-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-6-methyl-2-propylpyrimidine
• 别名: 3-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-propylpyrimidin-4-yl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.013398
• LogD (pH = 7.4): 4.1899962
• Log P: 4.279924
• 摩尔折射率: 105.7914 cm^3
• 极化性: 40.591 Å^3
• 极化表面积: 73.51 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: 3.12
• LOG S: -4.62
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 4