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

• ChemBase编号: 519896
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: n1nc(oc1CNC(=O)Cc1ccc(NC(=O)CCC)cc1)C
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)CC(=O)NCc1nnc(o1)C
• InChI: InChI=1S/C16H20N4O3/c1-3-4-14(21)18-13-7-5-12(6-8-13)9-15(22)17-10-16-20-19-11(2)23-16/h5-8H,3-4,9-10H2,1-2H3,(H,17,22)(H,18,21)
• InChIKey: AABDJZQIYVULHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.283947
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.31268635
• LogD (pH = 7.4): 0.31268144
• Log P: 0.31268647
• 摩尔折射率: 87.4813 cm^3
• 极化性: 32.132465 Å^3
• 极化表面积: 97.12 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: 5
• 质子供体: 2
• Log P: -0.63
• LOG S: -2.28
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 7