N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(pyridin-3-yloxy)acetamide

• ChemBase编号: 735588
• 分子式: C15H18N4O3
• 平均质量: 302.32842
• 单一同位素质量: 302.13789046
• SMILES: n1c(noc1C1CCC1)CN(C(=O)COc1cnccc1)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C1CCC1)C)COc1cccnc1
• InChI: InChI=1S/C15H18N4O3/c1-19(14(20)10-21-12-6-3-7-16-8-12)9-13-17-15(22-18-13)11-4-2-5-11/h3,6-8,11H,2,4-5,9-10H2,1H3
• InChIKey: SFLVSLQSINVQCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(pyridin-3-yloxy)acetamide
• IUPAC传统名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(pyridin-3-yloxy)acetamide
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(pyridin-3-yloxy)acetamide

理论计算性质

JChem

• Acid pKa: 16.541351
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0407205
• LogD (pH = 7.4): 1.105974
• Log P: 1.1068888
• 摩尔折射率: 79.2448 cm^3
• 极化性: 30.01272 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.36
• LOG S: -1.71
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6