3-[1-(2-chloro-6-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-5-methyl-1,2-oxazole

• ChemBase编号: 514910
• 分子式: C22H17ClFN3O2
• 平均质量: 409.8406832
• 单一同位素质量: 409.0993327
• SMILES: c12C(N(C(=O)c3noc(c3)C)CCc1c1c([nH]2)cccc1)c1c(Cl)cccc1F
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCc2c(C1c1c(F)cccc1Cl)[nH]c1c2cccc1
• InChI: InChI=1S/C22H17ClFN3O2/c1-12-11-18(26-29-12)22(28)27-10-9-14-13-5-2-3-8-17(13)25-20(14)21(27)19-15(23)6-4-7-16(19)24/h2-8,11,21,25H,9-10H2,1H3
• InChIKey: ZXWORROWIGBYGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-chloro-6-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-5-methyl-1,2-oxazole
• IUPAC传统名: 3-[1-(2-chloro-6-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-5-methyl-1,2-oxazole
• 别名: 1-(2-chloro-6-fluorophenyl)-2-[(5-methyl-3-isoxazolyl)carbonyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.176428
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.535307
• LogD (pH = 7.4): 4.535307
• Log P: 4.535307
• 摩尔折射率: 109.3397 cm^3
• 极化性: 41.638798 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: 4.25
• LOG S: -6.13
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 2