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

• ChemBase编号: 374016
• 分子式: C27H26N2O3
• 平均质量: 426.50694
• 单一同位素质量: 426.1943427
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(c(cc1)OC)C)C(=O)COc1ccccc1
• Canonical SMILES: COc1ccc(cc1C)C1N(CCc2c1[nH]c1c2cccc1)C(=O)COc1ccccc1
• InChI: InChI=1S/C27H26N2O3/c1-18-16-19(12-13-24(18)31-2)27-26-22(21-10-6-7-11-23(21)28-26)14-15-29(27)25(30)17-32-20-8-4-3-5-9-20/h3-13,16,27-28H,14-15,17H2,1-2H3
• InChIKey: SXFZZHBNCSOBMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-methoxy-3-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-phenoxyethan-1-one
• IUPAC传统名: 1-[1-(4-methoxy-3-methylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-phenoxyethanone
• 别名: 1-(4-methoxy-3-methylphenyl)-2-(phenoxyacetyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.157849
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.8570824
• LogD (pH = 7.4): 4.8570824
• Log P: 4.8570824
• 摩尔折射率: 124.8948 cm^3
• 极化性: 49.3908 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.79
• LOG S: -6.12
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 4