2,4-dimethyl-6-({3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)-5H,6H-furo[2,3-d]pyrimidine

• ChemBase编号: 835850
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c12c(noc1CCN(C2)CC1Oc2c(c(nc(n2)C)C)C1)c1ccccc1
• Canonical SMILES: Cc1nc2OC(Cc2c(n1)C)CN1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C21H22N4O2/c1-13-17-10-16(26-21(17)23-14(2)22-13)11-25-9-8-19-18(12-25)20(24-27-19)15-6-4-3-5-7-15/h3-7,16H,8-12H2,1-2H3
• InChIKey: GIYSYHCSNFXUFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-6-({3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)-5H,6H-furo[2,3-d]pyrimidine
• IUPAC传统名: 2,4-dimethyl-6-({3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)-5H,6H-furo[2,3-d]pyrimidine
• 别名: 5-[(2,4-dimethyl-5,6-dihydrofuro[2,3-d]pyrimidin-6-yl)methyl]-3-phenyl-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): 1.0765415
• LogD (pH = 7.4): 2.7822373
• Log P: 3.218593
• 摩尔折射率: 103.8301 cm^3
• 极化性: 40.233124 Å^3
• 极化表面积: 64.28 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: 2.41
• LOG S: -2.89
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 3