7-fluoro-3-[2-(piperazin-1-yl)ethyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 576044
• 分子式: C14H17FN4O
• 平均质量: 276.3093832
• 单一同位素质量: 276.1386394
• SMILES: c1(=O)c2c(ncn1CCN1CCNCC1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)ncn(c2=O)CCN1CCNCC1
• InChI: InChI=1S/C14H17FN4O/c15-11-1-2-12-13(9-11)17-10-19(14(12)20)8-7-18-5-3-16-4-6-18/h1-2,9-10,16H,3-8H2
• InChIKey: CISMZJXYVMTEEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-[2-(piperazin-1-yl)ethyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 7-fluoro-3-[2-(piperazin-1-yl)ethyl]quinazolin-4-one
• 别名: 7-fluoro-3-(2-piperazin-1-ylethyl)quinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5498307
• LogD (pH = 7.4): -1.235364
• Log P: 0.57383597
• 摩尔折射率: 76.787 cm^3
• 极化性: 28.039883 Å^3
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.46
• LOG S: -1.61
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3