1-{6-bromo-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-(3,4-dimethoxyphenyl)propan-1-one

• ChemBase编号: 222950
• 分子式: C22H23BrN2O3
• 平均质量: 443.33362
• 单一同位素质量: 442.08920461
• SMILES: c12c([nH]c3c1cccc3Br)CCN(C2)C(=O)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCC(=O)N2CCc3c(C2)c2cccc(c2[nH]3)Br)ccc1OC
• InChI: InChI=1S/C22H23BrN2O3/c1-27-19-8-6-14(12-20(19)28-2)7-9-21(26)25-11-10-18-16(13-25)15-4-3-5-17(23)22(15)24-18/h3-6,8,12,24H,7,9-11,13H2,1-2H3
• InChIKey: KSWKGFQBWQYQAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-bromo-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-(3,4-dimethoxyphenyl)propan-1-one
• IUPAC传统名: 1-{6-bromo-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-(3,4-dimethoxyphenyl)propan-1-one

登记号

• PubChem SID: 164278860
• PubChem CID: 45490593

理论计算性质

• Acid pKa: 14.60233
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7038054
• LogD (pH = 7.4): 3.7038057
• Log P: 3.7038057
• 摩尔折射率: 113.128 cm^3
• 极化性: 44.376328 Å^3
• 极化表面积: 54.56 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

• 分类: Derivatives & analogs of Natural Compounds