6-(benzyloxy)-1-[3-(2,6-dimethylphenoxymethyl)-4-methoxyphenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase编号: 187865
• 分子式: C34H34N2O3
• 平均质量: 518.64536
• 单一同位素质量: 518.25694296
• SMILES: c12[nH]c3c(c1CCNC2c1cc(COc2c(cccc2C)C)c(cc1)OC)cc(OCc1ccccc1)cc3
• Canonical SMILES: COc1ccc(cc1COc1c(C)cccc1C)C1NCCc2c1[nH]c1c2cc(cc1)OCc1ccccc1
• InChI: InChI=1S/C34H34N2O3/c1-22-8-7-9-23(2)34(22)39-21-26-18-25(12-15-31(26)37-3)32-33-28(16-17-35-32)29-19-27(13-14-30(29)36-33)38-20-24-10-5-4-6-11-24/h4-15,18-19,32,35-36H,16-17,20-21H2,1-3H3
• InChIKey: JVXGDZNXWZNKSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(benzyloxy)-1-[3-(2,6-dimethylphenoxymethyl)-4-methoxyphenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC传统名: 6-(benzyloxy)-1-[3-(2,6-dimethylphenoxymethyl)-4-methoxyphenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

登记号

• PubChem SID: 164243775
• PubChem CID: 4529737

理论计算性质

• Acid pKa: 16.540352
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.739513
• LogD (pH = 7.4): 6.4620714
• Log P: 7.3772616
• 摩尔折射率: 156.5596 cm^3
• 极化性: 61.711426 Å^3
• 极化表面积: 55.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds