N-[(dimethyl-1,2-oxazol-4-yl)methyl]-7-methoxy-N,4-dimethylquinazolin-2-amine

• ChemBase编号: 832269
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(CN(c2nc3c(c(n2)C)ccc(c3)OC)C)c(onc1C)C
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N(Cc1c(C)noc1C)C
• InChI: InChI=1S/C17H20N4O2/c1-10-14-7-6-13(22-5)8-16(14)19-17(18-10)21(4)9-15-11(2)20-23-12(15)3/h6-8H,9H2,1-5H3
• InChIKey: HSYBLWITJGVOGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-7-methoxy-N,4-dimethylquinazolin-2-amine
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-7-methoxy-N,4-dimethylquinazolin-2-amine
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-7-methoxy-N,4-dimethylquinazolin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4272141
• LogD (pH = 7.4): 2.602758
• Log P: 2.6055412
• 摩尔折射率: 90.0256 cm^3
• 极化性: 34.24164 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.65
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 4