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

• ChemBase编号: 188602
• 分子式: C22H27ClN2O3
• 平均质量: 402.91438
• 单一同位素质量: 402.17102041
• SMILES: c12[nH]c3c(c1CCNC2c1cc(c(OC(C)C)cc1)OC)cc(cc3)OC.Cl
• Canonical SMILES: COc1cc(ccc1OC(C)C)C1NCCc2c1[nH]c1c2cc(cc1)OC.Cl
• InChI: InChI=1S/C22H26N2O3.ClH/c1-13(2)27-19-8-5-14(11-20(19)26-4)21-22-16(9-10-23-21)17-12-15(25-3)6-7-18(17)24-22;/h5-8,11-13,21,23-24H,9-10H2,1-4H3;1H
• InChIKey: IDEPUSITZDDQDN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244512
• PubChem CID: 52993614

理论计算性质

• Acid pKa: 16.555193
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1029129
• LogD (pH = 7.4): 2.833748
• Log P: 3.6748557
• 摩尔折射率: 106.4194 cm^3
• 极化性: 42.61966 Å^3
• 极化表面积: 55.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Derivatives & analogs of Natural Compounds