6-methoxy-1-[4-methoxy-3-(3-methyl-4-nitrophenoxymethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole hydrochloride

• ChemBase编号: 187724
• 分子式: C27H28ClN3O5
• 平均质量: 509.98132
• 单一同位素质量: 509.17174869
• SMILES: c12[nH]c3c(c1CCNC2c1cc(c(cc1)OC)COc1cc(c([N+](=O)[O-])cc1)C)cc(cc3)OC.Cl
• Canonical SMILES: COc1ccc(cc1COc1ccc(c(c1)C)[N+](=O)[O-])C1NCCc2c1[nH]c1c2cc(cc1)OC.Cl
• InChI: InChI=1S/C27H27N3O5.ClH/c1-16-12-20(6-8-24(16)30(31)32)35-15-18-13-17(4-9-25(18)34-3)26-27-21(10-11-28-26)22-14-19(33-2)5-7-23(22)29-27;/h4-9,12-14,26,28-29H,10-11,15H2,1-3H3;1H
• InChIKey: AFGFVDHHKHRWEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-1-[4-methoxy-3-(3-methyl-4-nitrophenoxymethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole hydrochloride
• IUPAC传统名: 6-methoxy-1-[4-methoxy-3-(3-methyl-4-nitrophenoxymethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole hydrochloride

登记号

• PubChem SID: 164243634
• PubChem CID: 52993540

理论计算性质

• Acid pKa: 16.555222
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.4409215
• LogD (pH = 7.4): 4.1633663
• Log P: 5.0793514
• 摩尔折射率: 134.2305 cm^3
• 极化性: 52.120422 Å^3
• 极化表面积: 101.33 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: HCl
• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds