N-ethyl-2-hydroxy-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-5-(1H-pyrrol-1-yl)benzamide

• ChemBase编号: 675404
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c1(C(=O)N(Cc2nc(no2)COC)CC)cc(n2cccc2)ccc1O
• Canonical SMILES: COCc1noc(n1)CN(C(=O)c1cc(ccc1O)n1cccc1)CC
• InChI: InChI=1S/C18H20N4O4/c1-3-21(11-17-19-16(12-25-2)20-26-17)18(24)14-10-13(6-7-15(14)23)22-8-4-5-9-22/h4-10,23H,3,11-12H2,1-2H3
• InChIKey: GOQQPCOWOATQQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-hydroxy-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-5-(1H-pyrrol-1-yl)benzamide
• IUPAC传统名: N-ethyl-2-hydroxy-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-5-(pyrrol-1-yl)benzamide
• 别名: N-ethyl-2-hydroxy-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-5-(1H-pyrrol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 9.251108
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8484607
• LogD (pH = 7.4): 2.8424864
• Log P: 2.8485374
• 摩尔折射率: 107.0452 cm^3
• 极化性: 36.380474 Å^3
• 极化表面积: 93.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.45
• 极化表面积: 93.62 Å^2
• 可自由旋转的化学键: 7