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

• ChemBase编号: 826187
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c12c(noc2CCN(c2nc(cc(n2)C)C)C1)c1cc2c(OCO2)cc1
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H18N4O3/c1-11-7-12(2)21-19(20-11)23-6-5-15-14(9-23)18(22-26-15)13-3-4-16-17(8-13)25-10-24-16/h3-4,7-8H,5-6,9-10H2,1-2H3
• InChIKey: XEYRGYKJPPTHED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-4,6-dimethylpyrimidine
• IUPAC传统名: 2-[3-(2H-1,3-benzodioxol-5-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-4,6-dimethylpyrimidine
• 别名: 3-(1,3-benzodioxol-5-yl)-5-(4,6-dimethyl-2-pyrimidinyl)-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): 2.4706118
• LogD (pH = 7.4): 2.5743206
• Log P: 2.5758214
• 摩尔折射率: 96.1631 cm^3
• 极化性: 36.915947 Å^3
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 2
• 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: -4.46
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 2