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

• ChemBase编号: 465405
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1(oc2c(c1C)ccc(c2C)C)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: CN(C(=O)c1oc2c(c1C)ccc(c2C)C)Cc1nonc1C
• InChI: InChI=1S/C17H19N3O3/c1-9-6-7-13-11(3)16(22-15(13)10(9)2)17(21)20(5)8-14-12(4)18-23-19-14/h6-7H,8H2,1-5H3
• InChIKey: JVMUBJVFUOGMPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4167874
• LogD (pH = 7.4): 2.4167874
• Log P: 2.4167874
• 摩尔折射率: 87.8245 cm^3
• 极化性: 32.997723 Å^3
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.48
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 3