2-(6,7-dimethoxy-2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)-N-[3-(dimethylamino)propyl]acetamide

• ChemBase编号: 226464
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: n1(c(=O)c2c(nc1C)cc(c(c2)OC)OC)CC(=O)NCCCN(C)C
• Canonical SMILES: COc1cc2c(cc1OC)nc(n(c2=O)CC(=O)NCCCN(C)C)C
• InChI: InChI=1S/C18H26N4O4/c1-12-20-14-10-16(26-5)15(25-4)9-13(14)18(24)22(12)11-17(23)19-7-6-8-21(2)3/h9-10H,6-8,11H2,1-5H3,(H,19,23)
• InChIKey: JGIFMPWJJGWQDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6,7-dimethoxy-2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)-N-[3-(dimethylamino)propyl]acetamide
• IUPAC传统名: 2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)-N-[3-(dimethylamino)propyl]acetamide

登记号

• PubChem SID: 164282374
• PubChem CID: 71753629

理论计算性质

• Acid pKa: 14.798053
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.6694927
• LogD (pH = 7.4): -2.2375674
• Log P: -0.34490493
• 摩尔折射率: 100.901 cm^3
• 极化性: 37.52451 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 8
• 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