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

• ChemBase编号: 411046
• 分子式: C19H17FN2O3
• 平均质量: 340.3482832
• 单一同位素质量: 340.12232063
• SMILES: n1c(C2Cc3c(OC2)ccc(c3)OC)onc1Cc1c(F)cccc1
• Canonical SMILES: COc1ccc2c(c1)CC(CO2)c1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C19H17FN2O3/c1-23-15-6-7-17-13(9-15)8-14(11-24-17)19-21-18(22-25-19)10-12-4-2-3-5-16(12)20/h2-7,9,14H,8,10-11H2,1H3
• InChIKey: BJYHDWLAWGFGLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluorophenyl)methyl]-5-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-[(2-fluorophenyl)methyl]-5-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)-1,2,4-oxadiazole
• 别名: 3-(2-fluorobenzyl)-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): 4.0953584
• LogD (pH = 7.4): 4.0953584
• Log P: 4.0953584
• 摩尔折射率: 91.0147 cm^3
• 极化性: 33.92244 Å^3
• 极化表面积: 57.38 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: 5
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.55
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 4