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

• ChemBase编号: 545869
• 分子式: C22H19F2N3O
• 平均质量: 379.4025664
• 单一同位素质量: 379.14961868
• SMILES: c12c(noc1CCN(C2)Cc1[nH]c2c(c1C)cccc2)c1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)c1noc2c1CN(CC2)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C22H19F2N3O/c1-13-15-4-2-3-5-19(15)25-20(13)12-27-9-8-21-16(11-27)22(26-28-21)14-6-7-17(23)18(24)10-14/h2-7,10,25H,8-9,11-12H2,1H3
• InChIKey: ZKTMYSAXUAZNCB-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]methyl}-3-methyl-1H-indole
• IUPAC传统名: 2-{[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-3-methyl-1H-indole
• 别名: 3-(3,4-difluorophenyl)-5-[(3-methyl-1H-indol-2-yl)methyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 16.766415
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.42972
• LogD (pH = 7.4): 4.1272626
• Log P: 4.585513
• 摩尔折射率: 105.155 cm^3
• 极化性: 41.1951 Å^3
• 极化表面积: 45.06 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: 3
• 质子供体: 1
• Log P: 3.21
• LOG S: -3.7
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 3