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

• ChemBase编号: 667892
• 分子式: C22H19F2N3O
• 平均质量: 379.4025664
• 单一同位素质量: 379.14961868
• SMILES: c12c(noc1CCN(C2)CCc1c[nH]c2c1cccc2)c1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)c1noc2c1CN(CC2)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H19F2N3O/c23-18-6-5-14(11-19(18)24)22-17-13-27(10-8-21(17)28-26-22)9-7-15-12-25-20-4-2-1-3-16(15)20/h1-6,11-12,25H,7-10,13H2
• InChIKey: FZIHXMURMMGIPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethyl}-1H-indole
• IUPAC传统名: 3-{2-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethyl}-1H-indole
• 别名: 3-(3,4-difluorophenyl)-5-[2-(1H-indol-3-yl)ethyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 17.164547
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3546373
• LogD (pH = 7.4): 3.0306375
• Log P: 4.440752
• 摩尔折射率: 104.9913 cm^3
• 极化性: 41.196915 Å^3
• 极化表面积: 45.06 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: 3
• 质子供体: 1
• Log P: 3.29
• LOG S: -3.77
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 4