3-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methoxy}pyridine-2-carbonitrile

• ChemBase编号: 841660
• 分子式: C19H15N3O5
• 平均质量: 365.3395
• 单一同位素质量: 365.1011706
• SMILES: n1c(oc(c1COc1c(C#N)nccc1)C)c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: N#Cc1ncccc1OCc1nc(oc1C)c1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C19H15N3O5/c1-11-14(9-24-15-4-3-5-21-13(15)8-20)22-19(27-11)12-6-16(23-2)18-17(7-12)25-10-26-18/h3-7H,9-10H2,1-2H3
• InChIKey: PZFQZDWWNMFQQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methoxy}pyridine-2-carbonitrile
• IUPAC传统名: 3-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methoxy}pyridine-2-carbonitrile
• 别名: 3-{[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methoxy}pyridine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.2775626
• LogD (pH = 7.4): 2.2775786
• Log P: 2.2775788
• 摩尔折射率: 102.9951 cm^3
• 极化性: 36.43293 Å^3
• 极化表面积: 99.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 3.24
• LOG S: -4.9
• 极化表面积: 99.63 Å^2
• 可自由旋转的化学键: 5