tris(2-methoxy-4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenol); acetic acid

• ChemBase编号: 188509
• 分子式: C56H58N6O8
• 平均质量: 943.09512
• 单一同位素质量: 942.43161285
• SMILES: c12[nH]c3c(c1CCNC2c1cc(c(cc1)O)OC)cccc3.c12[nH]c3c(c1CCNC2c1cc(c(cc1)O)OC)cccc3.c12[nH]c3c(c1CCNC2c1cc(c(cc1)O)OC)cccc3.C(=O)(O)C
• Canonical SMILES: CC(=O)O.COc1cc(ccc1O)C1NCCc2c1[nH]c1c2cccc1.COc1cc(ccc1O)C1NCCc2c1[nH]c1c2cccc1.COc1cc(ccc1O)C1NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/3C18H18N2O2.C2H4O2/c3*1-22-16-10-11(6-7-15(16)21)17-18-13(8-9-19-17)12-4-2-3-5-14(12)20-18;1-2(3)4/h3*2-7,10,17,19-21H,8-9H2,1H3;1H3,(H,3,4)
• InChIKey: ZQEFYTPJJFYWKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tris(2-methoxy-4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenol); acetic acid
• IUPAC传统名: tris(2-methoxy-4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenol); acetic acid

登记号

• PubChem SID: 164244419
• PubChem CID: 52993607

理论计算性质

• Acid pKa: 9.927634
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.35024998
• LogD (pH = 7.4): 2.0804667
• Log P: 2.804796
• 摩尔折射率: 86.3065 cm^3
• 极化性: 34.518166 Å^3
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: Solv.with 0,3 CH3COOH
• 简要说明: Conformers & Protomers
• 分类: Derivatives & analogs of Natural Compounds