3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-fluoro-3,4-dihydroquinazolin-4-one

• ChemBase编号: 656586
• 分子式: C14H12FN3O2
• 平均质量: 273.2623832
• 单一同位素质量: 273.09135486
• SMILES: n1(c(=O)c2c(nc1)ccc(c2)F)Cc1onc(c1)CC
• Canonical SMILES: CCc1cc(on1)Cn1cnc2c(c1=O)cc(cc2)F
• InChI: InChI=1S/C14H12FN3O2/c1-2-10-6-11(20-17-10)7-18-8-16-13-4-3-9(15)5-12(13)14(18)19/h3-6,8H,2,7H2,1H3
• InChIKey: JDTSLUDRIZQXSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-fluoro-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-fluoroquinazolin-4-one
• 别名: 3-[(3-ethylisoxazol-5-yl)methyl]-6-fluoroquinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9316508
• LogD (pH = 7.4): 1.9320405
• Log P: 1.9320455
• 摩尔折射率: 73.163 cm^3
• 极化性: 25.761072 Å^3
• 极化表面积: 58.7 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: 0
• Log P: 1.25
• LOG S: -2.26
• 极化表面积: 60.92 Å^2
• 可自由旋转的化学键: 3