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

• ChemBase编号: 482686
• 分子式: C21H21FN4O2
• 平均质量: 380.4154432
• 单一同位素质量: 380.16485415
• SMILES: c12c(noc1CCN(C2)CC1Oc2c(c(nc(n2)C)C)C1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)CC1Oc2c(C1)c(C)nc(n2)C
• InChI: InChI=1S/C21H21FN4O2/c1-12-17-9-16(27-21(17)24-13(2)23-12)10-26-7-6-19-18(11-26)20(25-28-19)14-4-3-5-15(22)8-14/h3-5,8,16H,6-7,9-11H2,1-2H3
• InChIKey: HCVKOFFKEHKGRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidine
• IUPAC传统名: 6-{[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidine
• 别名: 5-[(2,4-dimethyl-5,6-dihydrofuro[2,3-d]pyrimidin-6-yl)methyl]-3-(3-fluorophenyl)-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): 1.3547138
• LogD (pH = 7.4): 3.010323
• Log P: 3.3655636
• 摩尔折射率: 104.0465 cm^3
• 极化性: 39.89547 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: 2.43
• LOG S: -3.04
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 3