2-chloro-N-{2-[(6-methylquinazolin-4-yl)oxy]pyridin-3-yl}acetamide

• ChemBase编号: 84576
• 分子式: C16H13ClN4O2
• 平均质量: 328.75302
• 单一同位素质量: 328.07270336
• SMILES: O(c1ncnc2c1cc(cc2)C)c1c(cccn1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1cccnc1Oc1ncnc2c1cc(C)cc2
• InChI: InChI=1S/C16H13ClN4O2/c1-10-4-5-12-11(7-10)15(20-9-19-12)23-16-13(3-2-6-18-16)21-14(22)8-17/h2-7,9H,8H2,1H3,(H,21,22)
• InChIKey: FVOFOUNUDDVHSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{2-[(6-methylquinazolin-4-yl)oxy]pyridin-3-yl}acetamide
• IUPAC传统名: 2-chloro-N-{2-[(6-methylquinazolin-4-yl)oxy]pyridin-3-yl}acetamide
• 别名: N1-{2-[(6-methylquinazolin-4-yl)oxy]-3-pyridyl}-2-chloroacetamide

登记号

• MDL号: MFCD00831650
• PubChem SID: 162071692
• PubChem CID: 2782234

理论计算性质

• Acid pKa: 11.053465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1849663
• LogD (pH = 7.4): 3.184975
• Log P: 3.185068
• 摩尔折射率: 88.1688 cm^3
• 极化性: 33.96023 Å^3
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true