N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3,6-dimethyl-N-(propan-2-yl)-1-benzofuran-2-carboxamide

• ChemBase编号: 773909
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(C(=O)N(Cc2nc(no2)CC)C(C)C)oc2c(c1C)ccc(c2)C
• Canonical SMILES: CCc1noc(n1)CN(C(=O)c1oc2c(c1C)ccc(c2)C)C(C)C
• InChI: InChI=1S/C19H23N3O3/c1-6-16-20-17(25-21-16)10-22(11(2)3)19(23)18-13(5)14-8-7-12(4)9-15(14)24-18/h7-9,11H,6,10H2,1-5H3
• InChIKey: IIUFXPYARREKMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3,6-dimethyl-N-(propan-2-yl)-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-isopropyl-3,6-dimethyl-1-benzofuran-2-carboxamide
• 别名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-isopropyl-3,6-dimethyl-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): 4.0064654
• LogD (pH = 7.4): 4.0064654
• Log P: 4.0064654
• 摩尔折射率: 96.7052 cm^3
• 极化性: 36.74584 Å^3
• 极化表面积: 72.37 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: 5
• 质子供体: 0
• Log P: 3.34
• LOG S: -4.06
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 3