3-(3-fluorophenyl)-5-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 751225
• 分子式: C18H15FN2O3
• 平均质量: 326.3217032
• 单一同位素质量: 326.10667057
• SMILES: n1c(C2Cc3c(OC2)ccc(c3)OC)onc1c1cc(F)ccc1
• Canonical SMILES: COc1ccc2c(c1)CC(CO2)c1onc(n1)c1cccc(c1)F
• InChI: InChI=1S/C18H15FN2O3/c1-22-15-5-6-16-12(9-15)7-13(10-23-16)18-20-17(21-24-18)11-3-2-4-14(19)8-11/h2-6,8-9,13H,7,10H2,1H3
• InChIKey: LCCVYOVTADAMLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-5-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-(3-fluorophenyl)-5-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)-1,2,4-oxadiazole
• 别名: 3-(3-fluorophenyl)-5-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1325803
• LogD (pH = 7.4): 4.1325808
• Log P: 4.1325808
• 摩尔折射率: 97.0795 cm^3
• 极化性: 32.82832 Å^3
• 极化表面积: 57.38 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: 5
• 质子供体: 0
• Log P: 3.62
• LOG S: -4.67
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 3