N-methyl-5-{[2-(naphthalen-2-yloxy)propanamido]methyl}-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 842249
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: c1(nc(on1)CNC(=O)C(Oc1cc2c(cc1)cccc2)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CNC(=O)C(Oc1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C18H18N4O4/c1-11(25-14-8-7-12-5-3-4-6-13(12)9-14)17(23)20-10-15-21-16(22-26-15)18(24)19-2/h3-9,11H,10H2,1-2H3,(H,19,24)(H,20,23)
• InChIKey: FHSWNWZAXPAVIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{[2-(naphthalen-2-yloxy)propanamido]methyl}-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: N-methyl-5-{[2-(naphthalen-2-yloxy)propanamido]methyl}-1,2,4-oxadiazole-3-carboxamide
• 别名: N-methyl-5-({[2-(2-naphthyloxy)propanoyl]amino}methyl)-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.894947
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.694643
• LogD (pH = 7.4): 1.6946305
• Log P: 1.6946431
• 摩尔折射率: 94.4605 cm^3
• 极化性: 36.490414 Å^3
• 极化表面积: 106.35 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: 2
• Log P: 1.92
• LOG S: -3.42
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 6