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

• ChemBase编号: 459820
• 分子式: C26H23FN2O3
• 平均质量: 430.4708232
• 单一同位素质量: 430.16927083
• SMILES: c12C(N(C(=O)c3cc(F)ccc3)CCc1c1c([nH]2)cccc1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1cccc(c1)F
• InChI: InChI=1S/C26H23FN2O3/c1-31-22-12-6-10-20(25(22)32-2)24-23-19(18-9-3-4-11-21(18)28-23)13-14-29(24)26(30)16-7-5-8-17(27)15-16/h3-12,15,24,28H,13-14H2,1-2H3
• InChIKey: FSPFKICKGZXTSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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: 47.0198 Å^3
• 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.5
• LOG S: -6.33
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 2