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

• ChemBase编号: 493798
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c12c(noc2CCN(c2nc(ncc2CCC)C)C1)c1cc2c(OCO2)cc1
• Canonical SMILES: CCCc1cnc(nc1N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H22N4O3/c1-3-4-15-10-22-13(2)23-21(15)25-8-7-17-16(11-25)20(24-28-17)14-5-6-18-19(9-14)27-12-26-18/h5-6,9-10H,3-4,7-8,11-12H2,1-2H3
• InChIKey: BKHYFMUOVKOJHH-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]-2-methyl-5-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]-2-methyl-5-propylpyrimidine
• 别名: 3-(1,3-benzodioxol-5-yl)-5-(2-methyl-5-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): 3.722273
• LogD (pH = 7.4): 4.3324
• Log P: 4.350272
• 摩尔折射率: 106.2152 cm^3
• 极化性: 40.592236 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