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

• ChemBase编号: 442520
• 分子式: C17H16N2O3S
• 平均质量: 328.38554
• 单一同位素质量: 328.08816338
• SMILES: n1c(C2Cc3c(OC2)ccc(c3)OC)onc1Cc1sccc1
• Canonical SMILES: COc1ccc2c(c1)CC(CO2)c1onc(n1)Cc1cccs1
• InChI: InChI=1S/C17H16N2O3S/c1-20-13-4-5-15-11(8-13)7-12(10-21-15)17-18-16(19-22-17)9-14-3-2-6-23-14/h2-6,8,12H,7,9-10H2,1H3
• InChIKey: XLFNXUIHDLLVNV-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-(thiophen-2-ylmethyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole
• 别名: 5-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-3-(2-thienylmethyl)-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): 3.859485
• LogD (pH = 7.4): 3.859485
• Log P: 3.859485
• 摩尔折射率: 87.6882 cm^3
• 极化性: 32.91535 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: 3.32
• LOG S: -4.43
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 4