4-[6-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)hexanamido]benzamide

• ChemBase编号: 222459
• 分子式: C21H22N4O4
• 平均质量: 394.42378
• 单一同位素质量: 394.1641052
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CCCCCC(=O)Nc1ccc(C(=O)N)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)N)CCCCCn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C21H22N4O4/c22-19(27)14-9-11-15(12-10-14)23-18(26)8-2-1-5-13-25-20(28)16-6-3-4-7-17(16)24-21(25)29/h3-4,6-7,9-12H,1-2,5,8,13H2,(H2,22,27)(H,23,26)(H,24,29)
• InChIKey: XNHUHPYUUVTPHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)hexanamido]benzamide
• IUPAC传统名: 4-[6-(2,4-dioxo-1H-quinazolin-3-yl)hexanamido]benzamide

登记号

• PubChem SID: 164278369
• PubChem CID: 39378113

理论计算性质

• Acid pKa: 11.426005
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.7983599
• LogD (pH = 7.4): 2.7983217
• Log P: 2.7983603
• 摩尔折射率: 110.7695 cm^3
• 极化性: 40.185287 Å^3
• 极化表面积: 121.6 Å^2
• 可自由旋转的化学键: 8
• 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