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

• ChemBase编号: 224796
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: n1(c(=O)c2c(nc1C)cccc2)CCNC(=O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Cc1c[nH]c2c1cccc2)NCCn1c(C)nc2c(c1=O)cccc2
• InChI: InChI=1S/C21H20N4O2/c1-14-24-19-9-5-3-7-17(19)21(27)25(14)11-10-22-20(26)12-15-13-23-18-8-4-2-6-16(15)18/h2-9,13,23H,10-12H2,1H3,(H,22,26)
• InChIKey: XODWNYHWBUYHNI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280706
• PubChem CID: 52905323

理论计算性质

• Acid pKa: 15.305728
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9488018
• LogD (pH = 7.4): 1.9520397
• Log P: 1.9520812
• 摩尔折射率: 105.4886 cm^3
• 极化性: 40.191967 Å^3
• 极化表面积: 77.56 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