1-(3,5-dimethylphenyl)-4-(7-fluoroquinazolin-4-yl)piperazin-2-one

• ChemBase编号: 650734
• 分子式: C20H19FN4O
• 平均质量: 350.3894632
• 单一同位素质量: 350.15428947
• SMILES: N1(C(=O)CN(c2c3c(ncn2)cc(cc3)F)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Fc1ccc2c(c1)ncnc2N1CCN(C(=O)C1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C20H19FN4O/c1-13-7-14(2)9-16(8-13)25-6-5-24(11-19(25)26)20-17-4-3-15(21)10-18(17)22-12-23-20/h3-4,7-10,12H,5-6,11H2,1-2H3
• InChIKey: MORJKNCDJPMXDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-4-(7-fluoroquinazolin-4-yl)piperazin-2-one
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4-(7-fluoroquinazolin-4-yl)piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-4-(7-fluoroquinazolin-4-yl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.342773
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.880281
• LogD (pH = 7.4): 3.9016552
• Log P: 3.9019349
• 摩尔折射率: 99.3502 cm^3
• 极化性: 37.788307 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -5.15
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2