N-methyl-2-(oxolan-2-ylmethoxy)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide

• ChemBase编号: 572718
• 分子式: C14H23N3O4
• 平均质量: 297.35012
• 单一同位素质量: 297.16885623
• SMILES: n1c(noc1C(C)C)CN(C(=O)COCC1OCCC1)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C(C)C)C)COCC1CCCO1
• InChI: InChI=1S/C14H23N3O4/c1-10(2)14-15-12(16-21-14)7-17(3)13(18)9-19-8-11-5-4-6-20-11/h10-11H,4-9H2,1-3H3
• InChIKey: QFGNLMHXIKDYQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(oxolan-2-ylmethoxy)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(oxolan-2-ylmethoxy)acetamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(tetrahydro-2-furanylmethoxy)acetamide

理论计算性质

JChem

• Acid pKa: 19.77627
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.98985976
• LogD (pH = 7.4): 0.98985976
• Log P: 0.98985976
• 摩尔折射率: 77.3489 cm^3
• 极化性: 29.422308 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.15
• LOG S: -2.81
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7