3-[1-(4-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-5-methyl-1,2-oxazole

• ChemBase编号: 376052
• 分子式: C22H18FN3O2
• 平均质量: 375.3956232
• 单一同位素质量: 375.13830505
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)c1noc(c1)C)C2c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1noc(c1)C
• InChI: InChI=1S/C22H18FN3O2/c1-13-12-19(25-28-13)22(27)26-11-10-17-16-4-2-3-5-18(16)24-20(17)21(26)14-6-8-15(23)9-7-14/h2-9,12,21,24H,10-11H2,1H3
• InChIKey: SGKPWNGTCBLEIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(4-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-5-methyl-1,2-oxazole
• IUPAC传统名: 3-[1-(4-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-5-methyl-1,2-oxazole
• 别名: 1-(4-fluorophenyl)-2-[(5-methyl-3-isoxazolyl)carbonyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.180017
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9312623
• LogD (pH = 7.4): 3.9312623
• Log P: 3.9312623
• 摩尔折射率: 104.5349 cm^3
• 极化性: 39.743305 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: 3.54
• LOG S: -5.99
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 2