N-[7-(2,4-dimethoxyphenyl)-5-oxo-5,6,7,8-tetrahydroquinazolin-2-yl]propanamide

• ChemBase编号: 199328
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c12c(nc(NC(=O)CC)nc2)CC(c2c(cc(cc2)OC)OC)CC1=O
• Canonical SMILES: CCC(=O)Nc1ncc2c(n1)CC(CC2=O)c1ccc(cc1OC)OC
• InChI: InChI=1S/C19H21N3O4/c1-4-18(24)22-19-20-10-14-15(21-19)7-11(8-16(14)23)13-6-5-12(25-2)9-17(13)26-3/h5-6,9-11H,4,7-8H2,1-3H3,(H,20,21,22,24)
• InChIKey: XBABNVIVIWOGGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[7-(2,4-dimethoxyphenyl)-5-oxo-5,6,7,8-tetrahydroquinazolin-2-yl]propanamide
• IUPAC传统名: N-[7-(2,4-dimethoxyphenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]propanamide

登记号

• PubChem SID: 164255238
• PubChem CID: 3162744

理论计算性质

• Acid pKa: 11.9408245
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9540427
• LogD (pH = 7.4): 1.9540311
• Log P: 1.954043
• 摩尔折射率: 97.5731 cm^3
• 极化性: 36.61833 Å^3
• 极化表面积: 90.41 Å^2
• 可自由旋转的化学键: 5
• 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