N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-7-methanesulfonyl-N,4-dimethylquinazolin-2-amine

• ChemBase编号: 578297
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N(Cc1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)CN(c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)C
• InChI: InChI=1S/C17H20N4O3S/c1-5-12-8-13(24-20-12)10-21(3)17-18-11(2)15-7-6-14(25(4,22)23)9-16(15)19-17/h6-9H,5,10H2,1-4H3
• InChIKey: MFJPFCHKRKHCLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-7-methanesulfonyl-N,4-dimethylquinazolin-2-amine
• IUPAC传统名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-7-methanesulfonyl-N,4-dimethylquinazolin-2-amine
• 别名: N-[(3-ethylisoxazol-5-yl)methyl]-N,4-dimethyl-7-(methylsulfonyl)quinazolin-2-amine

理论计算性质

JChem

• Acid pKa: 19.672241
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0243626
• LogD (pH = 7.4): 2.0244951
• Log P: 2.0244968
• 摩尔折射率: 96.9207 cm^3
• 极化性: 37.804424 Å^3
• 极化表面积: 89.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.67
• 极化表面积: 89.19 Å^2
• 可自由旋转的化学键: 5