methyl 2-[(6-methyl-4-phenylquinazolin-2-yl)amino]acetate

• ChemBase编号: 120589
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: c12c(nc(nc1ccc(c2)C)NCC(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)CNc1nc2ccc(cc2c(n1)c1ccccc1)C
• InChI: InChI=1S/C18H17N3O2/c1-12-8-9-15-14(10-12)17(13-6-4-3-5-7-13)21-18(20-15)19-11-16(22)23-2/h3-10H,11H2,1-2H3,(H,19,20,21)
• InChIKey: SMYUBBTWFJSEKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(6-methyl-4-phenylquinazolin-2-yl)amino]acetate
• IUPAC传统名: methyl 2-[(6-methyl-4-phenylquinazolin-2-yl)amino]acetate
• 别名: methyl 2-((6-methyl-4-phenylquinazolin-2-yl)amino)acetate

登记号

• PubChem SID: 162214942
• PubChem CID: 2771932

理论计算性质

• Acid pKa: 16.878681
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.746991
• LogD (pH = 7.4): 3.747001
• Log P: 3.7470012
• 摩尔折射率: 89.5994 cm^3
• 极化性: 36.23471 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true