3-(3,4-difluorophenyl)-5-[5-(methoxymethyl)furan-2-carbonyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase编号: 385508
• 分子式: C19H16F2N2O4
• 平均质量: 374.3381464
• 单一同位素质量: 374.10781344
• SMILES: c12c(noc2CCN(C(=O)c2oc(cc2)COC)C1)c1cc(c(cc1)F)F
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C19H16F2N2O4/c1-25-10-12-3-5-17(26-12)19(24)23-7-6-16-13(9-23)18(22-27-16)11-2-4-14(20)15(21)8-11/h2-5,8H,6-7,9-10H2,1H3
• InChIKey: YJIBIENPASCFBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-difluorophenyl)-5-[5-(methoxymethyl)furan-2-carbonyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-(3,4-difluorophenyl)-5-[5-(methoxymethyl)furan-2-carbonyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-(3,4-difluorophenyl)-5-[5-(methoxymethyl)-2-furoyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2659488
• LogD (pH = 7.4): 2.265949
• Log P: 2.265949
• 摩尔折射率: 93.3144 cm^3
• 极化性: 35.176743 Å^3
• 极化表面积: 68.71 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: 5
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.57
• 极化表面积: 68.71 Å^2
• 可自由旋转的化学键: 3