2-(2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)ethyl pyridine-3-carboxylate

• ChemBase编号: 223002
• 分子式: C17H15N3O3
• 平均质量: 309.3193
• 单一同位素质量: 309.11134136
• SMILES: n1(c(=O)c2c(nc1C)cccc2)CCOC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)OCCn1c(C)nc2c(c1=O)cccc2
• InChI: InChI=1S/C17H15N3O3/c1-12-19-15-7-3-2-6-14(15)16(21)20(12)9-10-23-17(22)13-5-4-8-18-11-13/h2-8,11H,9-10H2,1H3
• InChIKey: MTZBXYYMEHRFCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)ethyl pyridine-3-carboxylate
• IUPAC传统名: 2-(2-methyl-4-oxoquinazolin-3-yl)ethyl pyridine-3-carboxylate

登记号

• PubChem SID: 164278912
• PubChem CID: 39830

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5797573
• LogD (pH = 7.4): 1.5845803
• Log P: 1.5846419
• 摩尔折射率: 86.244 cm^3
• 极化性: 31.800236 Å^3
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 5
• 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