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

• ChemBase编号: 860125
• 分子式: C22H20FN3O
• 平均质量: 361.4121032
• 单一同位素质量: 361.1590405
• SMILES: c12c(noc1CCN(C2)CCc1c[nH]c2c1cccc2)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H20FN3O/c23-17-5-3-4-15(12-17)22-19-14-26(11-9-21(19)27-25-22)10-8-16-13-24-20-7-2-1-6-18(16)20/h1-7,12-13,24H,8-11,14H2
• InChIKey: BGIOXZKRANFGIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethyl}-1H-indole
• IUPAC传统名: 3-{2-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethyl}-1H-indole
• 别名: 3-(3-fluorophenyl)-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): 1.1412714
• LogD (pH = 7.4): 2.7716572
• Log P: 4.29805
• 摩尔折射率: 104.7749 cm^3
• 极化性: 41.58407 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: 3.45
• LOG S: -3.77
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 4