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

• ChemBase编号: 651164
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(C(=O)N(Cc2nnc(o2)CC)C(C)C)oc2c(c1C)ccc(c2)OC
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)c1oc2c(c1C)ccc(c2)OC)C(C)C
• InChI: InChI=1S/C19H23N3O4/c1-6-16-20-21-17(26-16)10-22(11(2)3)19(23)18-12(4)14-8-7-13(24-5)9-15(14)25-18/h7-9,11H,6,10H2,1-5H3
• InChIKey: DXBBPASKAWSTJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0821757
• LogD (pH = 7.4): 2.0821757
• Log P: 2.0821757
• 摩尔折射率: 98.253 cm^3
• 极化性: 37.514515 Å^3
• 极化表面积: 81.6 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: 0
• Log P: 1.94
• LOG S: -3.46
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 6