6-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]hexanamide

• ChemBase编号: 218325
• 分子式: C25H28N4O4
• 平均质量: 448.51422
• 单一同位素质量: 448.2110554
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CCCCCC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)CCCCCn1c(=O)[nH]c3c(c1=O)cccc3)c[nH]2
• InChI: InChI=1S/C25H28N4O4/c1-33-18-10-11-21-20(15-18)17(16-27-21)12-13-26-23(30)9-3-2-6-14-29-24(31)19-7-4-5-8-22(19)28-25(29)32/h4-5,7-8,10-11,15-16,27H,2-3,6,9,12-14H2,1H3,(H,26,30)(H,28,32)
• InChIKey: MULXCRCBHHZQKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]hexanamide
• IUPAC传统名: 6-(2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]hexanamide

登记号

• PubChem SID: 164274235
• PubChem CID: 16408296

理论计算性质

• Acid pKa: 11.429155
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.8843756
• LogD (pH = 7.4): 3.8843381
• Log P: 3.8843768
• 摩尔折射率: 127.05 cm^3
• 极化性: 48.71917 Å^3
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 10
• 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