N-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 226050
• 分子式: C21H18ClN3O2
• 平均质量: 379.83952
• 单一同位素质量: 379.10875451
• SMILES: c1(cc(=O)n(c2c1cccc2)C)C(=O)NCCc1c2c([nH]c1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(CCNC(=O)c1cc(=O)n(c3c1cccc3)C)c[nH]2
• InChI: InChI=1S/C21H18ClN3O2/c1-25-19-5-3-2-4-15(19)17(11-20(25)26)21(27)23-9-8-13-12-24-18-7-6-14(22)10-16(13)18/h2-7,10-12,24H,8-9H2,1H3,(H,23,27)
• InChIKey: SFQHUDYPVVLPSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-methyl-2-oxoquinoline-4-carboxamide

登记号

• PubChem SID: 164281960
• PubChem CID: 71692033

理论计算性质

• Acid pKa: 14.722683
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0849583
• LogD (pH = 7.4): 3.08497
• Log P: 3.08497
• 摩尔折射率: 106.3721 cm^3
• 极化性: 41.3749 Å^3
• 极化表面积: 65.2 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