5-methyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1-benzofuran-2-carboxamide

• ChemBase编号: 332626
• 分子式: C15H15N3O4
• 平均质量: 301.2973
• 单一同位素质量: 301.10625598
• SMILES: c1(oc2c(c1)cc(cc2)C)C(=O)NCCOc1nonc1C
• Canonical SMILES: Cc1ccc2c(c1)cc(o2)C(=O)NCCOc1nonc1C
• InChI: InChI=1S/C15H15N3O4/c1-9-3-4-12-11(7-9)8-13(21-12)14(19)16-5-6-20-15-10(2)17-22-18-15/h3-4,7-8H,5-6H2,1-2H3,(H,16,19)
• InChIKey: SZBABANOGJNIOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-methyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1-benzofuran-2-carboxamide
• 别名: 5-methyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.509526
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5988307
• LogD (pH = 7.4): 1.5988307
• Log P: 1.5988307
• 摩尔折射率: 79.6207 cm^3
• 极化性: 30.18674 Å^3
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.21
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 5