3-{5-[1-(4-methoxyphenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl}-6-methylpyridazine

• ChemBase编号: 560197
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: n1c(noc1C1(CC1)c1ccc(cc1)OC)c1nnc(cc1)C
• Canonical SMILES: COc1ccc(cc1)C1(CC1)c1onc(n1)c1ccc(nn1)C
• InChI: InChI=1S/C17H16N4O2/c1-11-3-8-14(20-19-11)15-18-16(23-21-15)17(9-10-17)12-4-6-13(22-2)7-5-12/h3-8H,9-10H2,1-2H3
• InChIKey: SFWXWSNGJBUXJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[1-(4-methoxyphenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl}-6-methylpyridazine
• IUPAC传统名: 3-{5-[1-(4-methoxyphenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl}-6-methylpyridazine
• 别名: 3-{5-[1-(4-methoxyphenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl}-6-methylpyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8415904
• LogD (pH = 7.4): 2.8416078
• Log P: 2.841608
• 摩尔折射率: 107.4046 cm^3
• 极化性: 32.540424 Å^3
• 极化表面积: 73.93 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: -3.66
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 4