N,2-dimethyl-4-oxo-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

• ChemBase编号: 557656
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: c1(c2c(oc1C)CCCC2=O)C(=O)N(Cc1nc(on1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1c(C)oc2c1C(=O)CCC2)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C17H21N3O4/c1-9(2)16-18-13(19-24-16)8-20(4)17(22)14-10(3)23-12-7-5-6-11(21)15(12)14/h9H,5-8H2,1-4H3
• InChIKey: UVHQVGBLFOKHHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-4-oxo-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N,2-dimethyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N,2-dimethyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.103277
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8482767
• LogD (pH = 7.4): 1.8482767
• Log P: 1.8482767
• 摩尔折射率: 89.2746 cm^3
• 极化性: 32.428185 Å^3
• 极化表面积: 89.44 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: 6
• 质子供体: 0
• Log P: 1.11
• LOG S: -2.56
• 极化表面积: 89.44 Å^2
• 可自由旋转的化学键: 4