1-(2,3-dimethoxyphenyl)-2-(2-fluorobenzoyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase编号: 350619
• 分子式: C26H23FN2O3
• 平均质量: 430.4708232
• 单一同位素质量: 430.16927083
• SMILES: N1(C(c2c(c3c([nH]2)cccc3)CC1)c1c(c(OC)ccc1)OC)C(=O)c1c(F)cccc1
• Canonical SMILES: COc1c(OC)cccc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1ccccc1F
• InChI: InChI=1S/C26H23FN2O3/c1-31-22-13-7-10-19(25(22)32-2)24-23-17(16-8-4-6-12-21(16)28-23)14-15-29(24)26(30)18-9-3-5-11-20(18)27/h3-13,24,28H,14-15H2,1-2H3
• InChIKey: LORVNFHDRBTOSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethoxyphenyl)-2-(2-fluorobenzoyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC传统名: 1-(2,3-dimethoxyphenyl)-2-(2-fluorobenzoyl)-1H,3H,4H,9H-pyrido[3,4-b]indole
• 别名: 1-(2,3-dimethoxyphenyl)-2-(2-fluorobenzoyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.177842
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.6659627
• LogD (pH = 7.4): 4.6659627
• Log P: 4.6659627
• 摩尔折射率: 121.2416 cm^3
• 极化性: 47.021286 Å^3

Provided by Chembridge

• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1
• Log P: 4.5
• LOG S: -6.35