N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-5-(1H-pyrazol-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 454359
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: n1c(noc1CC(C)C)CN(C(=O)c1oc(cc1)Cn1nccc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(o1)Cn1cccn1)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C18H23N5O3/c1-4-22(12-16-20-17(26-21-16)10-13(2)3)18(24)15-7-6-14(25-15)11-23-9-5-8-19-23/h5-9,13H,4,10-12H2,1-3H3
• InChIKey: WHJDEVUDUTWXRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-5-(1H-pyrazol-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
• 别名: N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-5-(1H-pyrazol-1-ylmethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.173307
• LogD (pH = 7.4): 2.1734235
• Log P: 2.173425
• 摩尔折射率: 108.4194 cm^3
• 极化性: 35.786495 Å^3
• 极化表面积: 90.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.17
• 极化表面积: 90.19 Å^2
• 可自由旋转的化学键: 8