3-{5-[3-methyl-5-(phenoxymethyl)furan-2-yl]-1,2,4-oxadiazol-3-yl}pyridazine

• ChemBase编号: 600882
• 分子式: C18H14N4O3
• 平均质量: 334.32876
• 单一同位素质量: 334.10659033
• SMILES: n1c(c2c(cc(o2)COc2ccccc2)C)onc1c1nnccc1
• Canonical SMILES: Cc1cc(oc1c1onc(n1)c1cccnn1)COc1ccccc1
• InChI: InChI=1S/C18H14N4O3/c1-12-10-14(11-23-13-6-3-2-4-7-13)24-16(12)18-20-17(22-25-18)15-8-5-9-19-21-15/h2-10H,11H2,1H3
• InChIKey: DAPLLZYTZUNHCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[3-methyl-5-(phenoxymethyl)furan-2-yl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC传统名: 3-{5-[3-methyl-5-(phenoxymethyl)furan-2-yl]-1,2,4-oxadiazol-3-yl}pyridazine
• 别名: 3-{5-[3-methyl-5-(phenoxymethyl)-2-furyl]-1,2,4-oxadiazol-3-yl}pyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1788306
• LogD (pH = 7.4): 3.1788325
• Log P: 3.1788325
• 摩尔折射率: 112.9066 cm^3
• 极化性: 34.991203 Å^3
• 极化表面积: 87.07 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: 7
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.13
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 5