2-(4-methoxyphenoxy)-1-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethan-1-one

• ChemBase编号: 376925
• 分子式: C25H23N3O3
• 平均质量: 413.46842
• 单一同位素质量: 413.17394161
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ncccc1)C(=O)COc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OCC(=O)N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1
• InChI: InChI=1S/C25H23N3O3/c1-30-17-9-11-18(12-10-17)31-16-23(29)28-15-13-20-19-6-2-3-7-21(19)27-24(20)25(28)22-8-4-5-14-26-22/h2-12,14,25,27H,13,15-16H2,1H3
• InChIKey: OHRAKGKXTRETNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenoxy)-1-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethan-1-one
• IUPAC传统名: 2-(4-methoxyphenoxy)-1-[1-(pyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethanone
• 别名: 2-[(4-methoxyphenoxy)acetyl]-1-(2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.122773
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3541687
• LogD (pH = 7.4): 3.3595803
• Log P: 3.3596497
• 摩尔折射率: 117.2496 cm^3
• 极化性: 46.70379 Å^3
• 极化表面积: 67.45 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: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -5.23
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4