6-phenyl-3-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 722280
• 分子式: C23H19N3O2
• 平均质量: 369.41586
• 单一同位素质量: 369.14772686
• SMILES: c1(C(=O)N2Cc3c([nH]c4c3cccc4)CC2)c(=O)[nH]c(cc1)c1ccccc1
• Canonical SMILES: O=c1[nH]c(ccc1C(=O)N1CCc2c(C1)c1ccccc1[nH]2)c1ccccc1
• InChI: InChI=1S/C23H19N3O2/c27-22-17(10-11-19(25-22)15-6-2-1-3-7-15)23(28)26-13-12-21-18(14-26)16-8-4-5-9-20(16)24-21/h1-11,24H,12-14H2,(H,25,27)
• InChIKey: ACHHHXAXWWQILO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-phenyl-3-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-phenyl-3-{1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1H-pyridin-2-one
• 别名: 6-phenyl-3-(1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-ylcarbonyl)-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.109062
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0968328
• LogD (pH = 7.4): 2.0960913
• Log P: 2.0968423
• 摩尔折射率: 110.4149 cm^3
• 极化性: 42.265625 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.54
• LOG S: -4.06
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 2