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

• ChemBase编号: 221556
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)NC(CCCC(C)C)C
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC(=O)NC(CCCC(C)C)C
• InChI: InChI=1S/C20H29N3O4/c1-13(2)7-6-8-14(3)22-19(24)11-23-12-21-16-10-18(27-5)17(26-4)9-15(16)20(23)25/h9-10,12-14H,6-8,11H2,1-5H3,(H,22,24)
• InChIKey: PRHRWOIZPIWNDU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277466
• PubChem CID: 42648839

理论计算性质

• Acid pKa: 14.7885065
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4439092
• LogD (pH = 7.4): 2.444416
• Log P: 2.4444225
• 摩尔折射率: 105.569 cm^3
• 极化性: 39.665115 Å^3
• 极化表面积: 80.23 Å^2
• 可自由旋转的化学键: 9
• 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