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

• ChemBase编号: 703895
• 分子式: C18H17N3O3
• 平均质量: 323.34588
• 单一同位素质量: 323.12699142
• SMILES: n1c(onc1C(C)C)c1cnc(c2cc3c(OCCO3)cc2)cc1
• Canonical SMILES: CC(c1noc(n1)c1ccc(nc1)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C18H17N3O3/c1-11(2)17-20-18(24-21-17)13-3-5-14(19-10-13)12-4-6-15-16(9-12)23-8-7-22-15/h3-6,9-11H,7-8H2,1-2H3
• InChIKey: YJAYIUHGUXFXSD-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-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridine
• IUPAC传统名: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyridine
• 别名: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(3-isopropyl-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): 3.7859006
• LogD (pH = 7.4): 3.7872005
• Log P: 3.7872171
• 摩尔折射率: 99.1662 cm^3
• 极化性: 35.52158 Å^3
• 极化表面积: 70.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.09
• 极化表面积: 70.27 Å^2
• 可自由旋转的化学键: 3