N-[2-(5-methoxy-1H-indol-1-yl)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 225389
• 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)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)ccn2CCNC(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C21H19N3O3/c1-27-15-6-7-19-14(12-15)8-10-24(19)11-9-22-21(26)17-13-20(25)23-18-5-3-2-4-16(17)18/h2-8,10,12-13H,9,11H2,1H3,(H,22,26)(H,23,25)
• InChIKey: VXRYJPPJSXKGCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methoxy-1H-indol-1-yl)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-[2-(5-methoxyindol-1-yl)ethyl]-2-oxo-1H-quinoline-4-carboxamide

登记号

• PubChem SID: 164281299
• PubChem CID: 56763593

理论计算性质

• Acid pKa: 13.372004
• 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: 40.192043 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