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

• ChemBase编号: 187783
• 分子式: C29H32N2O6
• 平均质量: 504.57418
• 单一同位素质量: 504.22603675
• SMILES: c12[nH]c3c(c1CCNC2c1cc(c(c(c1)OC)OC)OC)cc(OCc1ccccc1)cc3.C(=O)(O)C
• Canonical SMILES: CC(=O)O.COc1cc(cc(c1OC)OC)C1NCCc2c1[nH]c1c2cc(cc1)OCc1ccccc1
• InChI: InChI=1S/C27H28N2O4.C2H4O2/c1-30-23-13-18(14-24(31-2)27(23)32-3)25-26-20(11-12-28-25)21-15-19(9-10-22(21)29-26)33-16-17-7-5-4-6-8-17;1-2(3)4/h4-10,13-15,25,28-29H,11-12,16H2,1-3H3;1H3,(H,3,4)
• InChIKey: GXQMLFGLNXHNJU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243693
• PubChem CID: 52993545

理论计算性质

• Acid pKa: 16.54029
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0085568
• LogD (pH = 7.4): 3.7425616
• Log P: 4.4682746
• 摩尔折射率: 128.3278 cm^3
• 极化性: 51.045517 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: CH3COOH
• 分类: Rare Derivatives of Natural Compounds