2-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-3-methyl-1H-indole

• ChemBase编号: 502945
• 分子式: C22H18FN3O2
• 平均质量: 375.3956232
• 单一同位素质量: 375.13830505
• SMILES: c1([nH]c2c(c1C)cccc2)C(=O)N1Cc2c(noc2CC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1noc2c1CN(CC2)C(=O)c1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C22H18FN3O2/c1-13-14-6-3-5-9-18(14)24-20(13)22(27)26-11-10-19-16(12-26)21(25-28-19)15-7-2-4-8-17(15)23/h2-9,24H,10-12H2,1H3
• InChIKey: UGSFOJMJVFKZRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-3-methyl-1H-indole
• IUPAC传统名: 2-[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-3-methyl-1H-indole
• 别名: 3-(2-fluorophenyl)-5-[(3-methyl-1H-indol-2-yl)carbonyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.510367
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.799407
• LogD (pH = 7.4): 3.7994068
• Log P: 3.799407
• 摩尔折射率: 105.2677 cm^3
• 极化性: 41.11006 Å^3
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.91
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 2