N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethylmorpholine-2-carboxamide

• ChemBase编号: 769307
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: n1c(noc1C1CCC1)CN(C(=O)C1OCCNC1)CC
• Canonical SMILES: CCN(C(=O)C1CNCCO1)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C14H22N4O3/c1-2-18(14(19)11-8-15-6-7-20-11)9-12-16-13(21-17-12)10-4-3-5-10/h10-11,15H,2-9H2,1H3
• InChIKey: XMWFGZDOVPBAPM-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-ethylmorpholine-2-carboxamide
• IUPAC传统名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethylmorpholine-2-carboxamide
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 17.92626
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6364001
• LogD (pH = 7.4): 0.069758855
• Log P: 0.5668284
• 摩尔折射率: 77.1423 cm^3
• 极化性: 29.501825 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.22
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5