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

• ChemBase编号: 218415
• 分子式: C21H20N4O4
• 平均质量: 392.4079
• 单一同位素质量: 392.14845514
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)Cn1c(=O)[nH]c3c(c1=O)cccc3)c[nH]2
• InChI: InChI=1S/C21H20N4O4/c1-29-14-6-7-17-16(10-14)13(11-23-17)8-9-22-19(26)12-25-20(27)15-4-2-3-5-18(15)24-21(25)28/h2-7,10-11,23H,8-9,12H2,1H3,(H,22,26)(H,24,28)
• InChIKey: NVGUYZYBNQRUPS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274325
• PubChem CID: 16408382

理论计算性质

• Acid pKa: 11.389354
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.469565
• LogD (pH = 7.4): 2.4695232
• Log P: 2.4695654
• 摩尔折射率: 108.3936 cm^3
• 极化性: 41.36002 Å^3
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 6
• 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