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

• ChemBase编号: 226530
• 分子式: C21H19N3O2
• 平均质量: 345.39446
• 单一同位素质量: 345.14772686
• SMILES: c1(cc(=O)n(c2c1cccc2)C)C(=O)NCCn1ccc2c1cccc2
• Canonical SMILES: O=C(c1cc(=O)n(c2c1cccc2)C)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C21H19N3O2/c1-23-19-9-5-3-7-16(19)17(14-20(23)25)21(26)22-11-13-24-12-10-15-6-2-4-8-18(15)24/h2-10,12,14H,11,13H2,1H3,(H,22,26)
• InChIKey: BCCANEZLHBTRKA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282440
• PubChem CID: 71753694

理论计算性质

• Acid pKa: 15.4244175
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4931777
• LogD (pH = 7.4): 2.493188
• Log P: 2.493188
• 摩尔折射率: 101.1854 cm^3
• 极化性: 39.53454 Å^3
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 4
• 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