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

• ChemBase编号: 866163
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: c1(oc2c(c1C)ccc(c2C)C)C(=O)NCc1nnc(o1)C
• Canonical SMILES: Cc1nnc(o1)CNC(=O)c1oc2c(c1C)ccc(c2C)C
• InChI: InChI=1S/C16H17N3O3/c1-8-5-6-12-10(3)15(22-14(12)9(8)2)16(20)17-7-13-19-18-11(4)21-13/h5-6H,7H2,1-4H3,(H,17,20)
• InChIKey: PBJGXIKYNBLWIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.856365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5690949
• LogD (pH = 7.4): 1.5690949
• Log P: 1.5690949
• 摩尔折射率: 83.1812 cm^3
• 极化性: 31.157087 Å^3
• 极化表面积: 81.16 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: 1
• Log P: 1.07
• LOG S: -4.55
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 3