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

• ChemBase编号: 354606
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: n1c(noc1C1CCN(CC1)CCOC)c1nnc(cc1)C
• Canonical SMILES: COCCN1CCC(CC1)c1onc(n1)c1ccc(nn1)C
• InChI: InChI=1S/C15H21N5O2/c1-11-3-4-13(18-17-11)14-16-15(22-19-14)12-5-7-20(8-6-12)9-10-21-2/h3-4,12H,5-10H2,1-2H3
• InChIKey: SJGGKJOUOKDEOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.8369268
• LogD (pH = 7.4): -0.04517635
• Log P: 0.88055295
• 摩尔折射率: 95.2216 cm^3
• 极化性: 31.87521 Å^3
• 极化表面积: 77.17 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: 1.03
• LOG S: -1.28
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 5