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

• ChemBase编号: 444845
• 分子式: C19H22F2N4O2
• 平均质量: 376.4003864
• 单一同位素质量: 376.1710824
• SMILES: c12c(noc1CCN(C2)CC(=O)N1CCN(CC1)C)c1cc(c(cc1)F)F
• Canonical SMILES: CN1CCN(CC1)C(=O)CN1CCc2c(C1)c(no2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C19H22F2N4O2/c1-23-6-8-25(9-7-23)18(26)12-24-5-4-17-14(11-24)19(22-27-17)13-2-3-15(20)16(21)10-13/h2-3,10H,4-9,11-12H2,1H3
• InChIKey: SCMRBRSJOMEMDG-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]-1-(4-methylpiperazin-1-yl)ethan-1-one
• IUPAC传统名: 2-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-1-(4-methylpiperazin-1-yl)ethanone
• 别名: 3-(3,4-difluorophenyl)-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0974693
• LogD (pH = 7.4): 1.0885015
• Log P: 1.2943681
• 摩尔折射率: 98.2875 cm^3
• 极化性: 37.758778 Å^3
• 极化表面积: 52.82 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: 5
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.88
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 3