3-(3,4-difluorophenyl)-5-[(5-methylfuran-2-yl)methyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase编号: 862134
• 分子式: C18H16F2N2O2
• 平均质量: 330.3286464
• 单一同位素质量: 330.1179842
• SMILES: c12c(noc1CCN(C2)Cc1oc(cc1)C)c1cc(c(cc1)F)F
• Canonical SMILES: Cc1ccc(o1)CN1CCc2c(C1)c(no2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C18H16F2N2O2/c1-11-2-4-13(23-11)9-22-7-6-17-14(10-22)18(21-24-17)12-3-5-15(19)16(20)8-12/h2-5,8H,6-7,9-10H2,1H3
• InChIKey: VBVQLQVCZILVHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4460634
• LogD (pH = 7.4): 3.026332
• Log P: 3.3131368
• 摩尔折射率: 86.6904 cm^3
• 极化性: 32.91026 Å^3
• 极化表面积: 42.41 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: 4
• 质子供体: 0
• Log P: 3.8
• LOG S: -3.81
• 极化表面积: 42.41 Å^2
• 可自由旋转的化学键: 3