2-{[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-5-methoxy-4H-pyran-4-one

• ChemBase编号: 791479
• 分子式: C19H16F2N2O4
• 平均质量: 374.3381464
• 单一同位素质量: 374.10781344
• SMILES: c12c(noc1CCN(C2)Cc1cc(=O)c(co1)OC)c1cc(c(cc1)F)F
• Canonical SMILES: COc1coc(cc1=O)CN1CCc2c(C1)c(no2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C19H16F2N2O4/c1-25-18-10-26-12(7-16(18)24)8-23-5-4-17-13(9-23)19(22-27-17)11-2-3-14(20)15(21)6-11/h2-3,6-7,10H,4-5,8-9H2,1H3
• InChIKey: YQKFOVRJFPNNBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-5-methoxy-4H-pyran-4-one
• IUPAC传统名: 2-{[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-5-methoxypyran-4-one
• 别名: 2-{[3-(3,4-difluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]methyl}-5-methoxy-4H-pyran-4-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9817566
• LogD (pH = 7.4): 2.4489388
• Log P: 2.459778
• 摩尔折射率: 96.2928 cm^3
• 极化性: 36.042152 Å^3
• 极化表面积: 64.8 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: 1.51
• LOG S: -2.21
• 极化表面积: 68.71 Å^2
• 可自由旋转的化学键: 4