2-hydroxy-1-[1-(4-methoxy-3-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-methylpropan-1-one

• ChemBase编号: 676148
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(c(cc1)OC)C)C(=O)C(O)(C)C
• Canonical SMILES: COc1ccc(cc1C)C1c2[nH]c3c(c2CCN1C(=O)C(O)(C)C)cccc3
• InChI: InChI=1S/C23H26N2O3/c1-14-13-15(9-10-19(14)28-4)21-20-17(16-7-5-6-8-18(16)24-20)11-12-25(21)22(26)23(2,3)27/h5-10,13,21,24,27H,11-12H2,1-4H3
• InChIKey: QISDMPPIYMHZJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-[1-(4-methoxy-3-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-methylpropan-1-one
• IUPAC传统名: 2-hydroxy-1-[1-(4-methoxy-3-methylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-methylpropan-1-one
• 别名: 1-[1-(4-methoxy-3-methylphenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]-2-methyl-1-oxo-2-propanol

理论计算性质

JChem

• Acid pKa: 13.295149
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.524461
• LogD (pH = 7.4): 3.5244603
• Log P: 3.524461
• 摩尔折射率: 109.8421 cm^3
• 极化性: 43.40011 Å^3
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.44
• LOG S: -4.68
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 2