methyl 4-({8-chloro-2-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-5-yl}methyl)benzoate

• ChemBase编号: 112970
• 分子式: C21H21ClN2O2
• 平均质量: 368.85664
• 单一同位素质量: 368.1291556
• SMILES: c12c(n(c3c1cc(cc3)Cl)Cc1ccc(C(=O)OC)cc1)CCN(C2)C
• Canonical SMILES: COC(=O)c1ccc(cc1)Cn1c2ccc(cc2c2c1CCN(C2)C)Cl
• InChI: InChI=1S/C21H21ClN2O2/c1-23-10-9-20-18(13-23)17-11-16(22)7-8-19(17)24(20)12-14-3-5-15(6-4-14)21(25)26-2/h3-8,11H,9-10,12-13H2,1-2H3
• InChIKey: FKPJUKZMKMASRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({8-chloro-2-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-5-yl}methyl)benzoate
• IUPAC传统名: methyl 4-({8-chloro-2-methyl-1H,3H,4H-pyrido[4,3-b]indol-5-yl}methyl)benzoate
• 别名: methyl 4-({8-chloro-2-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-5-yl}methyl)benzoate

登记号

• PubChem SID: 162106810
• PubChem CID: 71300220

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2007456
• LogD (pH = 7.4): 4.2409835
• Log P: 4.3002634
• 摩尔折射率: 105.3241 cm^3
• 极化性: 41.25268 Å^3
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 132 - 133 °C

产品相关信息

• 纯度: >97%