N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-3,6-dimethyl-1-benzofuran-2-carboxamide

• ChemBase编号: 762685
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)NCCc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)CCNC(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C17H19N3O4/c1-10-4-5-12-11(2)16(23-13(12)8-10)17(21)18-7-6-15-19-14(9-22-3)20-24-15/h4-5,8H,6-7,9H2,1-3H3,(H,18,21)
• InChIKey: NYSNDYXWMYVBCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-3,6-dimethyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-3,6-dimethyl-1-benzofuran-2-carboxamide
• 别名: N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-3,6-dimethyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.08442
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3228405
• LogD (pH = 7.4): 2.3228405
• Log P: 2.3228405
• 摩尔折射率: 89.167 cm^3
• 极化性: 33.85902 Å^3
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.6
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 6