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

• ChemBase编号: 603355
• 分子式: C19H18N2O4
• 平均质量: 338.35722
• 单一同位素质量: 338.12665707
• SMILES: n1c(C2Cc3c(OC2)ccc(c3)OC)onc1c1cc(OC)ccc1
• Canonical SMILES: COc1ccc2c(c1)CC(CO2)c1onc(n1)c1cccc(c1)OC
• InChI: InChI=1S/C19H18N2O4/c1-22-15-5-3-4-12(9-15)18-20-19(25-21-18)14-8-13-10-16(23-2)6-7-17(13)24-11-14/h3-7,9-10,14H,8,11H2,1-2H3
• InChIKey: ZPGJERWYWSFMTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7895257
• LogD (pH = 7.4): 3.7895257
• Log P: 3.7895257
• 摩尔折射率: 103.3263 cm^3
• 极化性: 35.665173 Å^3
• 极化表面积: 66.61 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: 6
• 质子供体: 0
• Log P: 3.51
• LOG S: -4.67
• 极化表面积: 66.61 Å^2
• 可自由旋转的化学键: 4