N-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carboxamide

• ChemBase编号: 220895
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCC(=O)N1c3c(CC1)cccc3)C2
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]c1c2cccc1)NCC(=O)N1CCc2c1cccc2
• InChI: InChI=1S/C22H22N4O2/c27-21(26-12-9-15-5-1-4-8-20(15)26)13-23-22(28)25-11-10-17-16-6-2-3-7-18(16)24-19(17)14-25/h1-8,24H,9-14H2,(H,23,28)
• InChIKey: UPHACBRAOHXONH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carboxamide

登记号

• PubChem SID: 164276805
• PubChem CID: 42506981

理论计算性质

• Acid pKa: 14.226614
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9065589
• LogD (pH = 7.4): 1.9065588
• Log P: 1.9065589
• 摩尔折射率: 107.5063 cm^3
• 极化性: 41.935905 Å^3
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds