5-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)-3-methyl-1,2,4-oxadiazole

• ChemBase编号: 728323
• 分子式: C13H14N2O3
• 平均质量: 246.26186
• 单一同位素质量: 246.10044232
• SMILES: n1c(C2Cc3c(OC2)c(OC)ccc3)onc1C
• Canonical SMILES: COc1cccc2c1OCC(C2)c1onc(n1)C
• InChI: InChI=1S/C13H14N2O3/c1-8-14-13(18-15-8)10-6-9-4-3-5-11(16-2)12(9)17-7-10/h3-5,10H,6-7H2,1-2H3
• InChIKey: RBYGAQODUSJTPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)-3-methyl-1,2,4-oxadiazole
• IUPAC传统名: 5-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)-3-methyl-1,2,4-oxadiazole
• 别名: 5-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-3-methyl-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): 2.1422698
• LogD (pH = 7.4): 2.1422703
• Log P: 2.1422703
• 摩尔折射率: 66.0764 cm^3
• 极化性: 24.67094 Å^3
• 极化表面积: 57.38 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: 5
• 质子供体: 0
• Log P: 1.57
• LOG S: -2.34
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 2