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

• ChemBase编号: 187624
• 分子式: C32H36N2O3
• 平均质量: 496.63984
• 单一同位素质量: 496.27259302
• SMILES: c12[nH]c3c(c1CCNC2c1cc(c(cc1)OC)COc1c(C2CCCCC2)cccc1)cc(cc3)OC
• Canonical SMILES: COc1ccc(cc1COc1ccccc1C1CCCCC1)C1NCCc2c1[nH]c1c2cc(cc1)OC
• InChI: InChI=1S/C32H36N2O3/c1-35-24-13-14-28-27(19-24)26-16-17-33-31(32(26)34-28)22-12-15-29(36-2)23(18-22)20-37-30-11-7-6-10-25(30)21-8-4-3-5-9-21/h6-7,10-15,18-19,21,31,33-34H,3-5,8-9,16-17,20H2,1-2H3
• InChIKey: TWZXUEVPHWTFOI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243534
• PubChem CID: 3702617

理论计算性质

• Acid pKa: 16.555222
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.1025057
• LogD (pH = 7.4): 5.82495
• Log P: 6.740935
• 摩尔折射率: 148.0562 cm^3
• 极化性: 58.80611 Å^3
• 极化表面积: 55.51 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

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