N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)acetamide

• ChemBase编号: 218959
• 分子式: C20H21N3O5
• 平均质量: 383.39784
• 单一同位素质量: 383.14812079
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CC(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CCNC(=O)Cn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C20H21N3O5/c1-27-16-8-7-13(11-17(16)28-2)9-10-21-18(24)12-23-19(25)14-5-3-4-6-15(14)22-20(23)26/h3-8,11H,9-10,12H2,1-2H3,(H,21,24)(H,22,26)
• InChIKey: GFPWFOMZDNXQEH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274869
• PubChem CID: 4082418

理论计算性质

• Acid pKa: 11.389296
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2131317
• LogD (pH = 7.4): 2.21309
• Log P: 2.2131321
• 摩尔折射率: 103.7703 cm^3
• 极化性: 38.727577 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 7
• 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