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

• ChemBase编号: 226257
• 分子式: C16H21N3O5
• 平均质量: 335.35504
• 单一同位素质量: 335.14812079
• SMILES: n1(c(=O)c2c(nc1C)cc(c(c2)OC)OC)CC(=O)NCCCO
• Canonical SMILES: Cc1nc2cc(OC)c(cc2c(=O)n1CC(=O)NCCCO)OC
• InChI: InChI=1S/C16H21N3O5/c1-10-18-12-8-14(24-3)13(23-2)7-11(12)16(22)19(10)9-15(21)17-5-4-6-20/h7-8,20H,4-6,9H2,1-3H3,(H,17,21)
• InChIKey: AOAXTIPZWPEAJI-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-hydroxypropyl)acetamide
• IUPAC传统名: 2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)-N-(3-hydroxypropyl)acetamide

登记号

• PubChem SID: 164282167
• PubChem CID: 71692215

理论计算性质

• Acid pKa: 14.541495
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.054387
• LogD (pH = 7.4): -1.0536608
• Log P: -1.0536515
• 摩尔折射率: 89.1742 cm^3
• 极化性: 32.99436 Å^3
• 极化表面积: 100.46 Å^2
• 可自由旋转的化学键: 7
• 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