N,3,6,7-tetramethyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1-benzofuran-2-carboxamide

• ChemBase编号: 425277
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c1(oc2c(c1C)ccc(c2C)C)C(=O)N(Cc1nc(no1)c1cnccc1)C
• Canonical SMILES: CN(C(=O)c1oc2c(c1C)ccc(c2C)C)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C21H20N4O3/c1-12-7-8-16-14(3)19(27-18(16)13(12)2)21(26)25(4)11-17-23-20(24-28-17)15-6-5-9-22-10-15/h5-10H,11H2,1-4H3
• InChIKey: PCTJTLGMODVQQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,6,7-tetramethyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1-benzofuran-2-carboxamide
• IUPAC传统名: N,3,6,7-tetramethyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1-benzofuran-2-carboxamide
• 别名: N,3,6,7-tetramethyl-N-{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]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): 3.7008204
• LogD (pH = 7.4): 3.706523
• Log P: 3.7065961
• 摩尔折射率: 116.5819 cm^3
• 极化性: 40.60594 Å^3
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.07
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 4