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

• ChemBase编号: 550772
• 分子式: C24H24N2O2S
• 平均质量: 404.52456
• 单一同位素质量: 404.15584902
• SMILES: c12c(c3c([nH]2)cccc3)CCN(C1c1c(c(OC)ccc1)OC)Cc1cscc1
• Canonical SMILES: COc1c(OC)cccc1C1N(CCc2c1[nH]c1c2cccc1)Cc1cscc1
• InChI: InChI=1S/C24H24N2O2S/c1-27-21-9-5-7-19(24(21)28-2)23-22-18(17-6-3-4-8-20(17)25-22)10-12-26(23)14-16-11-13-29-15-16/h3-9,11,13,15,23,25H,10,12,14H2,1-2H3
• InChIKey: ZSNUFCUHWHKMSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.269497
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4161205
• LogD (pH = 7.4): 4.9341903
• Log P: 4.947107
• 摩尔折射率: 117.8019 cm^3
• 极化性: 46.504395 Å^3
• 极化表面积: 37.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.88
• LOG S: -5.01
• 极化表面积: 37.49 Å^2
• 可自由旋转的化学键: 3