(2E)-3-(3,4-dimethoxyphenyl)-N-(7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinazolin-2-yl)prop-2-enamide

• ChemBase编号: 198892
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: c12c(nc(NC(=O)/C=C/c3cc(c(cc3)OC)OC)nc2)CC(CC1=O)(C)C
• Canonical SMILES: COc1cc(/C=C/C(=O)Nc2ncc3c(n2)CC(CC3=O)(C)C)ccc1OC
• InChI: InChI=1S/C21H23N3O4/c1-21(2)10-15-14(16(25)11-21)12-22-20(23-15)24-19(26)8-6-13-5-7-17(27-3)18(9-13)28-4/h5-9,12H,10-11H2,1-4H3,(H,22,23,24,26)/b8-6+
• InChIKey: YTTWNZPXZIPFBH-SOFGYWHQSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(3,4-dimethoxyphenyl)-N-(7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinazolin-2-yl)prop-2-enamide
• IUPAC传统名: (2E)-3-(3,4-dimethoxyphenyl)-N-(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)prop-2-enamide

登记号

• PubChem SID: 164254802
• PubChem CID: 1803079

理论计算性质

• Acid pKa: 12.017382
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.779182
• LogD (pH = 7.4): 2.7791724
• Log P: 2.7791824
• 摩尔折射率: 107.7425 cm^3
• 极化性: 40.117912 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