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

• ChemBase编号: 225228
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 361.14264148
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCCn1c2c(cc1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1ccn2CCNC(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C21H19N3O3/c1-27-19-8-4-7-18-15(19)9-11-24(18)12-10-22-21(26)16-13-20(25)23-17-6-3-2-5-14(16)17/h2-9,11,13H,10,12H2,1H3,(H,22,26)(H,23,25)
• InChIKey: FZLBRWOQZIKTQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxy-1H-indol-1-yl)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-[2-(4-methoxyindol-1-yl)ethyl]-2-oxo-1H-quinoline-4-carboxamide

登记号

• PubChem SID: 164281138
• PubChem CID: 56698870

理论计算性质

• Acid pKa: 13.37238
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4714403
• LogD (pH = 7.4): 2.47145
• Log P: 2.4714506
• 摩尔折射率: 104.5327 cm^3
• 极化性: 40.19596 Å^3
• 极化表面积: 72.36 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