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

• ChemBase编号: 734757
• 分子式: C17H16F2N4O2
• 平均质量: 346.3313464
• 单一同位素质量: 346.12413221
• SMILES: c12c(noc1CCN(C2)CCn1c(=O)[nH]cc1)c1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)c1noc2c1CN(CC2)CCn1cc[nH]c1=O
• InChI: InChI=1S/C17H16F2N4O2/c18-13-2-1-11(9-14(13)19)16-12-10-22(5-3-15(12)25-21-16)7-8-23-6-4-20-17(23)24/h1-2,4,6,9H,3,5,7-8,10H2,(H,20,24)
• InChIKey: TZNZDQAFOHPAJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.859178
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2275392
• LogD (pH = 7.4): 1.764932
• Log P: 2.0131316
• 摩尔折射率: 87.8095 cm^3
• 极化性: 33.477715 Å^3
• 极化表面积: 61.61 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: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.85
• 极化表面积: 67.06 Å^2
• 可自由旋转的化学键: 4