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

• ChemBase编号: 398357
• 分子式: C25H23N3O
• 平均质量: 381.46962
• 单一同位素质量: 381.18411237
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ncccc1)C(=O)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CC(=O)N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1
• InChI: InChI=1S/C25H23N3O/c1-17-7-6-8-18(15-17)16-23(29)28-14-12-20-19-9-2-3-10-21(19)27-24(20)25(28)22-11-4-5-13-26-22/h2-11,13,15,25,27H,12,14,16H2,1H3
• InChIKey: KTDWPLYZORZLDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.1441765
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.342697
• LogD (pH = 7.4): 4.3481092
• Log P: 4.3481784
• 摩尔折射率: 114.5874 cm^3
• 极化性: 45.331684 Å^3
• 极化表面积: 48.99 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: 1
• Log P: 4.93
• LOG S: -6.57
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3