N-{3-[1-(3-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-oxopropyl}acetamide

• ChemBase编号: 362185
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(ccc1)C)C(=O)CCNC(=O)C
• Canonical SMILES: CC(=O)NCCC(=O)N1CCc2c(C1c1cccc(c1)C)[nH]c1c2cccc1
• InChI: InChI=1S/C23H25N3O2/c1-15-6-5-7-17(14-15)23-22-19(18-8-3-4-9-20(18)25-22)11-13-26(23)21(28)10-12-24-16(2)27/h3-9,14,23,25H,10-13H2,1-2H3,(H,24,27)
• InChIKey: OIRWIFYRSKBEKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[1-(3-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-oxopropyl}acetamide
• IUPAC传统名: N-{3-[1-(3-methylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-oxopropyl}acetamide
• 别名: N-{3-[1-(3-methylphenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]-3-oxopropyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.105704
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6295795
• LogD (pH = 7.4): 2.6295795
• Log P: 2.6295795
• 摩尔折射率: 109.9724 cm^3
• 极化性: 43.320232 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.56
• LOG S: -5.04
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4