N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide

• ChemBase编号: 547971
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c12c(c(co1)CC(=O)N(Cc1nc(on1)C)C)c(cc(c2C)C)C
• Canonical SMILES: Cc1onc(n1)CN(C(=O)Cc1coc2c1c(C)cc(c2C)C)C
• InChI: InChI=1S/C18H21N3O3/c1-10-6-11(2)17-14(9-23-18(17)12(10)3)7-16(22)21(5)8-15-19-13(4)24-20-15/h6,9H,7-8H2,1-5H3
• InChIKey: WOHLZVFKCJSBMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide
• IUPAC传统名: N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide
• 别名: N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.297884
• LogD (pH = 7.4): 3.297884
• Log P: 3.297884
• 摩尔折射率: 92.126 cm^3
• 极化性: 35.033367 Å^3
• 极化表面积: 72.37 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: 2.59
• LOG S: -3.8
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 4