6-methoxy-1-(3,4,5-trimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase编号: 187786
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: c12[nH]c3c(c1CCNC2c1cc(c(c(c1)OC)OC)OC)cc(cc3)OC
• Canonical SMILES: COc1ccc2c(c1)c1CCNC(c1[nH]2)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C21H24N2O4/c1-24-13-5-6-16-15(11-13)14-7-8-22-19(20(14)23-16)12-9-17(25-2)21(27-4)18(10-12)26-3/h5-6,9-11,19,22-23H,7-8H2,1-4H3
• InChIKey: GSCJCQICYDNKFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-1-(3,4,5-trimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC传统名: 6-methoxy-1-(3,4,5-trimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

登记号

• PubChem SID: 164243696
• PubChem CID: 3752593

理论计算性质

• Acid pKa: 16.55516
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2833448
• LogD (pH = 7.4): 2.0173695
• Log P: 2.7438014
• 摩尔折射率: 103.7152 cm^3
• 极化性: 41.434467 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds