2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridine

• ChemBase编号: 740675
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: n1c(onc1CC(C)C)c1cnc(c2cc3c(OCCO3)cc2)cc1
• Canonical SMILES: CC(Cc1noc(n1)c1ccc(nc1)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C19H19N3O3/c1-12(2)9-18-21-19(25-22-18)14-3-5-15(20-11-14)13-4-6-16-17(10-13)24-8-7-23-16/h3-6,10-12H,7-9H2,1-2H3
• InChIKey: VSBVLKASIHEYHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridine
• IUPAC传统名: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridine
• 别名: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(3-isobutyl-1,2,4-oxadiazol-5-yl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9774086
• LogD (pH = 7.4): 3.978709
• Log P: 3.9787254
• 摩尔折射率: 103.7413 cm^3
• 极化性: 37.364586 Å^3
• 极化表面积: 70.27 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: 3.5
• LOG S: -4.65
• 极化表面积: 70.27 Å^2
• 可自由旋转的化学键: 4