1-(3,4,5-trimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole; acetic acid

• ChemBase编号: 188121
• 分子式: C22H26N2O5
• 平均质量: 398.45224
• 单一同位素质量: 398.18417194
• SMILES: c12[nH]c3c(c1CCNC2c1cc(c(c(c1)OC)OC)OC)cccc3.C(=O)(O)C
• Canonical SMILES: CC(=O)O.COc1cc(cc(c1OC)OC)C1NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C20H22N2O3.C2H4O2/c1-23-16-10-12(11-17(24-2)20(16)25-3)18-19-14(8-9-21-18)13-6-4-5-7-15(13)22-19;1-2(3)4/h4-7,10-11,18,21-22H,8-9H2,1-3H3;1H3,(H,3,4)
• InChIKey: PFTYEEXULPPHDI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244031
• PubChem CID: 52993572

理论计算性质

• Acid pKa: 16.279556
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.45922267
• LogD (pH = 7.4): 2.1926126
• Log P: 2.9014726
• 摩尔折射率: 97.252 cm^3
• 极化性: 38.93202 Å^3
• 极化表面积: 55.51 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

• 成盐信息: CH3COOH
• 简要说明: Conformers
• 分类: Derivatives & analogs of Natural Compounds