N-(4-{[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)carbamoyl}phenyl)-2-methylfuran-3-carboxamide

• ChemBase编号: 848142
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: c1(C(=O)Nc2ccc(C(=O)N(Cc3nc(on3)CC)C)cc2)c(occ1)C
• Canonical SMILES: CCc1onc(n1)CN(C(=O)c1ccc(cc1)NC(=O)c1ccoc1C)C
• InChI: InChI=1S/C19H20N4O4/c1-4-17-21-16(22-27-17)11-23(3)19(25)13-5-7-14(8-6-13)20-18(24)15-9-10-26-12(15)2/h5-10H,4,11H2,1-3H3,(H,20,24)
• InChIKey: AASRWAVCIYHQMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)carbamoyl}phenyl)-2-methylfuran-3-carboxamide
• IUPAC传统名: N-(4-{[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)carbamoyl}phenyl)-2-methylfuran-3-carboxamide
• 别名: N-(4-{[[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino]carbonyl}phenyl)-2-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 12.212834
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.491915
• LogD (pH = 7.4): 2.4919086
• Log P: 2.491915
• 摩尔折射率: 101.9334 cm^3
• 极化性: 36.47391 Å^3
• 极化表面积: 101.47 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: 1
• Log P: 1.26
• LOG S: -2.96
• 极化表面积: 101.47 Å^2
• 可自由旋转的化学键: 6