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

• ChemBase编号: 681516
• 分子式: C20H17ClN4O3
• 平均质量: 396.82698
• 单一同位素质量: 396.0989181
• SMILES: c1(c(c2c(o1)c(cc(c2)C)Cl)C)C(=O)N(Cc1nc(no1)c1ccncc1)C
• Canonical SMILES: Cc1cc(Cl)c2c(c1)c(C)c(o2)C(=O)N(Cc1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C20H17ClN4O3/c1-11-8-14-12(2)17(27-18(14)15(21)9-11)20(26)25(3)10-16-23-19(24-28-16)13-4-6-22-7-5-13/h4-9H,10H2,1-3H3
• InChIKey: DJCHATVUIPSKEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-N,3,5-trimethyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-1-benzofuran-2-carboxamide
• IUPAC传统名: 7-chloro-N,3,5-trimethyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-1-benzofuran-2-carboxamide
• 别名: 7-chloro-N,3,5-trimethyl-N-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-1-benzofuran-2-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.35
• 极化表面积: 85.26 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7704284
• LogD (pH = 7.4): 3.7709706
• Log P: 3.7709775
• 摩尔折射率: 116.3455 cm^3
• 极化性: 40.754536 Å^3
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 4