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

• ChemBase编号: 392916
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(cc1)CC)C(=O)C(O)(C)C
• Canonical SMILES: CCc1ccc(cc1)C1c2[nH]c3c(c2CCN1C(=O)C(O)(C)C)cccc3
• InChI: InChI=1S/C23H26N2O2/c1-4-15-9-11-16(12-10-15)21-20-18(17-7-5-6-8-19(17)24-20)13-14-25(21)22(26)23(2,3)27/h5-12,21,24,27H,4,13-14H2,1-3H3
• InChIKey: JVSUUFWSWGDEGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-ethylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-hydroxy-2-methylpropan-1-one
• IUPAC传统名: 1-[1-(4-ethylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-hydroxy-2-methylpropan-1-one
• 别名: 1-[1-(4-ethylphenyl)-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: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.126701
• LogD (pH = 7.4): 4.1267004
• Log P: 4.126701
• 摩尔折射率: 107.9799 cm^3
• 极化性: 42.749283 Å^3
• 极化表面积: 56.33 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: 2
• 质子供体: 2
• Log P: 4.05
• LOG S: -4.98
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 2