N-[3-({[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]carbamoyl}methoxy)phenyl]propanamide

• ChemBase编号: 509737
• 分子式: C15H18N4O4
• 平均质量: 318.32782
• 单一同位素质量: 318.13280508
• SMILES: n1nc(oc1CNC(=O)COc1cc(NC(=O)CC)ccc1)C
• Canonical SMILES: CCC(=O)Nc1cccc(c1)OCC(=O)NCc1nnc(o1)C
• InChI: InChI=1S/C15H18N4O4/c1-3-13(20)17-11-5-4-6-12(7-11)22-9-14(21)16-8-15-19-18-10(2)23-15/h4-7H,3,8-9H2,1-2H3,(H,16,21)(H,17,20)
• InChIKey: AAIRLCNRDPEWOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]carbamoyl}methoxy)phenyl]propanamide
• IUPAC传统名: N-[3-({[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]carbamoyl}methoxy)phenyl]propanamide
• 别名: N-[3-(2-{[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}-2-oxoethoxy)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.692422
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.44931874
• LogD (pH = 7.4): -0.44933808
• Log P: -0.44931844
• 摩尔折射率: 84.1205 cm^3
• 极化性: 31.023851 Å^3
• 极化表面积: 106.35 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: 2
• Log P: -1.02
• LOG S: -1.96
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 7