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

• ChemBase编号: 188082
• 分子式: C26H24Cl2N2O3
• 平均质量: 483.38636
• 单一同位素质量: 482.116398
• SMILES: c12[nH]c3c(c1CCNC2c1cc(c(cc1)OC)COc1c(cc(cc1)Cl)Cl)cc(cc3)OC
• Canonical SMILES: COc1ccc(cc1COc1ccc(cc1Cl)Cl)C1NCCc2c1[nH]c1c2cc(cc1)OC
• InChI: InChI=1S/C26H24Cl2N2O3/c1-31-18-5-6-22-20(13-18)19-9-10-29-25(26(19)30-22)15-3-7-23(32-2)16(11-15)14-33-24-8-4-17(27)12-21(24)28/h3-8,11-13,25,29-30H,9-10,14H2,1-2H3
• InChIKey: LSJSSUDZFWEASB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243992
• PubChem CID: 3636151

理论计算性质

• Acid pKa: 16.555222
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1956065
• LogD (pH = 7.4): 4.9180512
• Log P: 5.834035
• 摩尔折射率: 131.4742 cm^3
• 极化性: 52.24242 Å^3
• 极化表面积: 55.51 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

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