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

• ChemBase编号: 351564
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)C(=O)N(Cc1nonc1C)C
• InChI: InChI=1S/C16H17N3O3/c1-9-5-6-14-12(7-9)10(2)15(21-14)16(20)19(4)8-13-11(3)17-22-18-13/h5-7H,8H2,1-4H3
• InChIKey: SDDDFMVSUIYTRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,5-trimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: N,3,5-trimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzofuran-2-carboxamide
• 别名: N,3,5-trimethyl-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): 1.903366
• LogD (pH = 7.4): 1.903366
• Log P: 1.903366
• 摩尔折射率: 82.7833 cm^3
• 极化性: 31.236572 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: 2.59
• LOG S: -3.11
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 3