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

• ChemBase编号: 678968
• 分子式: C15H19N5O5
• 平均质量: 349.34186
• 单一同位素质量: 349.13861873
• SMILES: c1(nc(on1)CNC(=O)Nc1cc(OCCOC)ccc1)C(=O)NC
• Canonical SMILES: COCCOc1cccc(c1)NC(=O)NCc1onc(n1)C(=O)NC
• InChI: InChI=1S/C15H19N5O5/c1-16-14(21)13-19-12(25-20-13)9-17-15(22)18-10-4-3-5-11(8-10)24-7-6-23-2/h3-5,8H,6-7,9H2,1-2H3,(H,16,21)(H2,17,18,22)
• InChIKey: SXDGPWZCZSQLRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.509321
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.3775655
• LogD (pH = 7.4): 0.3775624
• Log P: 0.37756553
• 摩尔折射率: 90.1928 cm^3
• 极化性: 32.815388 Å^3
• 极化表面积: 127.61 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: 3
• Log P: 0.12
• LOG S: -3.16
• 极化表面积: 127.61 Å^2
• 可自由旋转的化学键: 8