3-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)-N-(6-methylheptan-2-yl)propanamide

• ChemBase编号: 222617
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: c12c(=O)n(cnc1cc(c(c2)OC)OC)CCC(=O)NC(CCCC(C)C)C
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CCC(=O)NC(CCCC(C)C)C
• InChI: InChI=1S/C21H31N3O4/c1-14(2)7-6-8-15(3)23-20(25)9-10-24-13-22-17-12-19(28-5)18(27-4)11-16(17)21(24)26/h11-15H,6-10H2,1-5H3,(H,23,25)
• InChIKey: DORAZNRZTQBOKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)-N-(6-methylheptan-2-yl)propanamide
• IUPAC传统名: 3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-(6-methylheptan-2-yl)propanamide

登记号

• PubChem SID: 164278527
• PubChem CID: 42649051

理论计算性质

• Acid pKa: 15.00586
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6804218
• LogD (pH = 7.4): 2.6814225
• Log P: 2.6814353
• 摩尔折射率: 110.2684 cm^3
• 极化性: 41.50149 Å^3
• 极化表面积: 80.23 Å^2
• 可自由旋转的化学键: 10
• 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