2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase编号: 564005
• 分子式: C26H21FN2O3
• 平均质量: 428.4549432
• 单一同位素质量: 428.15362076
• SMILES: c12C(N(C(=O)c3cc4c(OCCO4)cc3)CCc1c1c([nH]2)cccc1)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccc1F)[nH]c1c2cccc1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C26H21FN2O3/c27-20-7-3-1-6-19(20)25-24-18(17-5-2-4-8-21(17)28-24)11-12-29(25)26(30)16-9-10-22-23(15-16)32-14-13-31-22/h1-10,15,25,28H,11-14H2
• InChIKey: UZKXTZWICUFXOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC传统名: 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(2-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole
• 别名: 2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.17768
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4944377
• LogD (pH = 7.4): 4.4944377
• Log P: 4.4944377
• 摩尔折射率: 119.2726 cm^3
• 极化性: 46.289566 Å^3
• 极化表面积: 54.56 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: 4.93
• LOG S: -6.15
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 2