1-methyl-N-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)ethyl]-1H-indole-2-carboxamide

• ChemBase编号: 224497
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)NCCn1c(=O)c2c(nc1)cccc2
• Canonical SMILES: O=C(c1cc2c(n1C)cccc2)NCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C20H18N4O2/c1-23-17-9-5-2-6-14(17)12-18(23)19(25)21-10-11-24-13-22-16-8-4-3-7-15(16)20(24)26/h2-9,12-13H,10-11H2,1H3,(H,21,25)
• InChIKey: HHBALGDKTQAAJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)ethyl]-1H-indole-2-carboxamide
• IUPAC传统名: 1-methyl-N-[2-(4-oxoquinazolin-3-yl)ethyl]indole-2-carboxamide

登记号

• PubChem SID: 164280407
• PubChem CID: 52905006

理论计算性质

• Acid pKa: 15.898154
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0647275
• LogD (pH = 7.4): 2.0668669
• Log P: 2.0668943
• 摩尔折射率: 101.7209 cm^3
• 极化性: 38.05875 Å^3
• 极化表面积: 66.7 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