N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}oxolane-3-carboxamide

• ChemBase编号: 431933
• 分子式: C12H19N3O3
• 平均质量: 253.29756
• 单一同位素质量: 253.14264148
• SMILES: n1c(noc1C(C)C)CN(C(=O)C1COCC1)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C(C)C)C)C1COCC1
• InChI: InChI=1S/C12H19N3O3/c1-8(2)11-13-10(14-18-11)6-15(3)12(16)9-4-5-17-7-9/h8-9H,4-7H2,1-3H3
• InChIKey: OVUIKUJPYWALKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}oxolane-3-carboxamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyloxolane-3-carboxamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyltetrahydrofuran-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.932664
• LogD (pH = 7.4): 0.932664
• Log P: 0.932664
• 摩尔折射率: 66.6365 cm^3
• 极化性: 25.029343 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: -0.4
• LOG S: -2.02
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4