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

• ChemBase编号: 842792
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: n1c(noc1C1CCC1)CN(C(=O)c1cc2cc(oc2cc1)C)CC
• Canonical SMILES: CCN(C(=O)c1ccc2c(c1)cc(o2)C)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C19H21N3O3/c1-3-22(11-17-20-18(25-21-17)13-5-4-6-13)19(23)14-7-8-16-15(10-14)9-12(2)24-16/h7-10,13H,3-6,11H2,1-2H3
• InChIKey: ZZJUSHOLSPUDRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.363721
• LogD (pH = 7.4): 3.363721
• Log P: 3.363721
• 摩尔折射率: 94.8495 cm^3
• 极化性: 36.08998 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: 2.5
• LOG S: -3.81
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 5