1-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(1H-imidazol-1-yl)propan-1-one

• ChemBase编号: 659909
• 分子式: C18H16F2N4O2
• 平均质量: 358.3420464
• 单一同位素质量: 358.12413221
• SMILES: c12c(noc2CCN(C(=O)C(n2cncc2)C)C1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(C(n1cncc1)C)N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C18H16F2N4O2/c1-11(24-7-5-21-10-24)18(25)23-6-4-16-13(9-23)17(22-26-16)12-2-3-14(19)15(20)8-12/h2-3,5,7-8,10-11H,4,6,9H2,1H3
• InChIKey: ZMZAIZVZOIBOEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(1H-imidazol-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(imidazol-1-yl)propan-1-one
• 别名: 3-(3,4-difluorophenyl)-5-[2-(1H-imidazol-1-yl)propanoyl]-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): 1.3841095
• LogD (pH = 7.4): 1.8480558
• Log P: 1.9042952
• 摩尔折射率: 90.6527 cm^3
• 极化性: 34.590008 Å^3
• 极化表面积: 64.16 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: 1.06
• LOG S: -2.72
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 3