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

• ChemBase编号: 610122
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N(Cc1nc(no1)CC)CC
• Canonical SMILES: CCN(C(=O)c1coc2c1C(=O)CCC2)Cc1onc(n1)CC
• InChI: InChI=1S/C16H19N3O4/c1-3-13-17-14(23-18-13)8-19(4-2)16(21)10-9-22-12-7-5-6-11(20)15(10)12/h9H,3-8H2,1-2H3
• InChIKey: SJRACUUDGYMXFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.038183
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5048742
• LogD (pH = 7.4): 1.5048743
• Log P: 1.5048743
• 摩尔折射率: 84.299 cm^3
• 极化性: 30.673569 Å^3
• 极化表面积: 89.44 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: 0
• Log P: 0.91
• LOG S: -1.68
• 极化表面积: 89.44 Å^2
• 可自由旋转的化学键: 3