N-methyl-4-(5-methylfuran-2-yl)-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}benzamide

• ChemBase编号: 823890
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: n1c(onc1CCN(C(=O)c1ccc(c2oc(cc2)C)cc1)C)C(C)C
• Canonical SMILES: Cc1ccc(o1)c1ccc(cc1)C(=O)N(CCc1noc(n1)C(C)C)C
• InChI: InChI=1S/C20H23N3O3/c1-13(2)19-21-18(22-26-19)11-12-23(4)20(24)16-8-6-15(7-9-16)17-10-5-14(3)25-17/h5-10,13H,11-12H2,1-4H3
• InChIKey: QIGUEVWBYCXQGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-(5-methylfuran-2-yl)-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}benzamide
• IUPAC传统名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-4-(5-methylfuran-2-yl)benzamide
• 别名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-4-(5-methyl-2-furyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6921966
• LogD (pH = 7.4): 3.6921968
• Log P: 3.6921968
• 摩尔折射率: 100.6875 cm^3
• 极化性: 38.409225 Å^3
• 极化表面积: 72.37 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: 5
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.17
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 6