7-fluoro-3-[2-methoxy-2-(thiophen-2-yl)ethyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 779386
• 分子式: C15H13FN2O2S
• 平均质量: 304.3393232
• 单一同位素质量: 304.06817689
• SMILES: n1(c(=O)c2c(nc1)cc(cc2)F)CC(c1sccc1)OC
• Canonical SMILES: COC(c1cccs1)Cn1cnc2c(c1=O)ccc(c2)F
• InChI: InChI=1S/C15H13FN2O2S/c1-20-13(14-3-2-6-21-14)8-18-9-17-12-7-10(16)4-5-11(12)15(18)19/h2-7,9,13H,8H2,1H3
• InChIKey: AADZTAUHPWSDGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7412238
• LogD (pH = 7.4): 2.7412653
• Log P: 2.7412658
• 摩尔折射率: 80.2287 cm^3
• 极化性: 29.183317 Å^3
• 极化表面积: 41.9 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: 3
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.29
• 极化表面积: 44.12 Å^2
• 可自由旋转的化学键: 4