4-{[5-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-methylpiperidine

• ChemBase编号: 740914
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1c(C2Cc3c(OC2)ccc(c3)OC)onc1CC1CCN(CC1)C
• Canonical SMILES: COc1ccc2c(c1)CC(CO2)c1onc(n1)CC1CCN(CC1)C
• InChI: InChI=1S/C19H25N3O3/c1-22-7-5-13(6-8-22)9-18-20-19(25-21-18)15-10-14-11-16(23-2)3-4-17(14)24-12-15/h3-4,11,13,15H,5-10,12H2,1-2H3
• InChIKey: OUTCDOAHSOSGLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-methylpiperidine
• IUPAC传统名: 4-{[5-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-methylpiperidine
• 别名: 4-{[5-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-methylpiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4169151
• LogD (pH = 7.4): 1.2898089
• Log P: 2.7579641
• 摩尔折射率: 96.3778 cm^3
• 极化性: 36.48587 Å^3
• 极化表面积: 60.62 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: 2.59
• LOG S: -2.91
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 4