3-{[3-(2H-1,3-benzodioxol-5-yl)-3-phenylpropanamido]methyl}-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 664421
• 分子式: C20H18N4O5
• 平均质量: 394.38072
• 单一同位素质量: 394.1277197
• SMILES: c1(nc(no1)CNC(=O)CC(c1cc2c(OCO2)cc1)c1ccccc1)C(=O)N
• Canonical SMILES: O=C(CC(c1ccc2c(c1)OCO2)c1ccccc1)NCc1noc(n1)C(=O)N
• InChI: InChI=1S/C20H18N4O5/c21-19(26)20-23-17(24-29-20)10-22-18(25)9-14(12-4-2-1-3-5-12)13-6-7-15-16(8-13)28-11-27-15/h1-8,14H,9-11H2,(H2,21,26)(H,22,25)
• InChIKey: QOUFUNUTRWIVAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(2H-1,3-benzodioxol-5-yl)-3-phenylpropanamido]methyl}-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-{[3-(2H-1,3-benzodioxol-5-yl)-3-phenylpropanamido]methyl}-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-({[3-(1,3-benzodioxol-5-yl)-3-phenylpropanoyl]amino}methyl)-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.122768
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8240838
• LogD (pH = 7.4): 1.8240302
• Log P: 1.8240845
• 摩尔折射率: 102.391 cm^3
• 极化性: 38.600395 Å^3
• 极化表面积: 129.57 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: 7
• 质子供体: 2
• Log P: 1.27
• LOG S: -3.16
• 极化表面积: 129.57 Å^2
• 可自由旋转的化学键: 7