2-(3,4,5-trimethoxybenzoyl)-1H,2H,3H,4H,5H-pyrido[4,3-b]indole

• ChemBase编号: 221012
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: c12c([nH]c3c2cccc3)CCN(C(=O)c2cc(c(c(c2)OC)OC)OC)C1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C21H22N2O4/c1-25-18-10-13(11-19(26-2)20(18)27-3)21(24)23-9-8-17-15(12-23)14-6-4-5-7-16(14)22-17/h4-7,10-11,22H,8-9,12H2,1-3H3
• InChIKey: KAMIRPKSNOODCO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276922
• PubChem CID: 41267698

理论计算性质

• Acid pKa: 15.514107
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3526475
• LogD (pH = 7.4): 2.3526478
• Log P: 2.3526478
• 摩尔折射率: 103.316 cm^3
• 极化性: 40.299763 Å^3
• 极化表面积: 63.79 Å^2
• 可自由旋转的化学键: 4
• 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