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

• ChemBase编号: 224692
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: n1(c(=O)c2c(nc1C)cccc2)CCNC(=O)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)NCCn1c(C)nc2c(c1=O)cccc2
• InChI: InChI=1S/C21H23N3O4/c1-14-23-17-7-5-4-6-16(17)21(26)24(14)11-10-22-20(25)13-15-8-9-18(27-2)19(12-15)28-3/h4-9,12H,10-11,13H2,1-3H3,(H,22,25)
• InChIKey: CZORKPPSDAQSNY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280602
• PubChem CID: 52905205

理论计算性质

• Acid pKa: 15.034173
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5346972
• LogD (pH = 7.4): 1.5379351
• Log P: 1.5379766
• 摩尔折射率: 107.3285 cm^3
• 极化性: 40.04076 Å^3
• 极化表面积: 80.23 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