5-{[({4-[(2-methoxyethyl)carbamoyl]phenyl}carbamoyl)amino]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 831667
• 分子式: C16H20N6O5
• 平均质量: 376.3672
• 单一同位素质量: 376.14951777
• SMILES: c1(nc(on1)CNC(=O)Nc1ccc(C(=O)NCCOC)cc1)C(=O)NC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1)NC(=O)NCc1onc(n1)C(=O)NC
• InChI: InChI=1S/C16H20N6O5/c1-17-15(24)13-21-12(27-22-13)9-19-16(25)20-11-5-3-10(4-6-11)14(23)18-7-8-26-2/h3-6H,7-9H2,1-2H3,(H,17,24)(H,18,23)(H2,19,20,25)
• InChIKey: JNOIXKJJIRUWGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.458213
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.41309106
• LogD (pH = 7.4): -0.41309437
• Log P: -0.41309085
• 摩尔折射率: 97.7047 cm^3
• 极化性: 35.00882 Å^3
• 极化表面积: 147.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 4
• Log P: -0.68
• LOG S: -2.67
• 极化表面积: 147.48 Å^2
• 可自由旋转的化学键: 8