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

• ChemBase编号: 221544
• 分子式: C15H19N3O5
• 平均质量: 321.32846
• 单一同位素质量: 321.13247072
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)NCCCO
• Canonical SMILES: COc1cc2c(=O)n(CC(=O)NCCCO)cnc2cc1OC
• InChI: InChI=1S/C15H19N3O5/c1-22-12-6-10-11(7-13(12)23-2)17-9-18(15(10)21)8-14(20)16-4-3-5-19/h6-7,9,19H,3-5,8H2,1-2H3,(H,16,20)
• InChIKey: YLDNKLXOYXIKRT-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-(3-hydroxypropyl)acetamide
• IUPAC传统名: 2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-(3-hydroxypropyl)acetamide

登记号

• PubChem SID: 164277454
• PubChem CID: 29147622

理论计算性质

• Acid pKa: 14.464058
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1028636
• LogD (pH = 7.4): -1.1023567
• Log P: -1.1023502
• 摩尔折射率: 84.6837 cm^3
• 极化性: 31.168465 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