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

• ChemBase编号: 526348
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 361.14264148
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)C(=O)N(Cc1oc(nn1)c1ccccc1)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)C(=O)N(Cc1nnc(o1)c1ccccc1)C
• InChI: InChI=1S/C21H19N3O3/c1-13-9-10-17-16(11-13)14(2)19(26-17)21(25)24(3)12-18-22-23-20(27-18)15-7-5-4-6-8-15/h4-11H,12H2,1-3H3
• InChIKey: NJGLQHQJVKWWAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,5-trimethyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: N,3,5-trimethyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-benzofuran-2-carboxamide
• 别名: N,3,5-trimethyl-N-[(5-phenyl-1,3,4-oxadiazol-2-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): 3.181055
• LogD (pH = 7.4): 3.181055
• Log P: 3.181055
• 摩尔折射率: 113.6976 cm^3
• 极化性: 39.73648 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: 1.93
• LOG S: -3.48
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 4