3-[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-8-fluoro-3,4-dihydroquinazolin-4-one

• ChemBase编号: 583801
• 分子式: C18H15FN2O3
• 平均质量: 326.3217032
• 单一同位素质量: 326.10667057
• SMILES: n1(c(=O)c2c(nc1)c(F)ccc2)C(C1Oc2c(OC1)cccc2)C
• Canonical SMILES: CC(n1cnc2c(c1=O)cccc2F)C1COc2c(O1)cccc2
• InChI: InChI=1S/C18H15FN2O3/c1-11(16-9-23-14-7-2-3-8-15(14)24-16)21-10-20-17-12(18(21)22)5-4-6-13(17)19/h2-8,10-11,16H,9H2,1H3
• InChIKey: IXZIDUWLYNLZLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-8-fluoro-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-8-fluoroquinazolin-4-one
• 别名: 3-[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-8-fluoroquinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8823147
• LogD (pH = 7.4): 2.8823154
• Log P: 2.8823154
• 摩尔折射率: 87.1479 cm^3
• 极化性: 32.274868 Å^3
• 极化表面积: 51.13 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: 4
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.99
• 极化表面积: 53.35 Å^2
• 可自由旋转的化学键: 2