N-[1-(2-methoxyethyl)-1H-indol-4-yl]-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 226029
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: c1(cc(=O)n(c2c1cccc2)C)C(=O)Nc1c2ccn(c2ccc1)CCOC
• Canonical SMILES: COCCn1ccc2c1cccc2NC(=O)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C22H21N3O3/c1-24-19-8-4-3-6-15(19)17(14-21(24)26)22(27)23-18-7-5-9-20-16(18)10-11-25(20)12-13-28-2/h3-11,14H,12-13H2,1-2H3,(H,23,27)
• InChIKey: YGHNIDWFTDOSRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-methoxyethyl)-1H-indol-4-yl]-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-[1-(2-methoxyethyl)indol-4-yl]-1-methyl-2-oxoquinoline-4-carboxamide

登记号

• PubChem SID: 164281939
• PubChem CID: 71692015

理论计算性质

• Acid pKa: 12.94198
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.66206
• LogD (pH = 7.4): 2.6620588
• Log P: 2.66206
• 摩尔折射率: 109.6983 cm^3
• 极化性: 41.960632 Å^3
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 5
• 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