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

• ChemBase编号: 352880
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1c(noc1C)CN(C(=O)Cc1ccc(NC(=O)CCC)cc1)CC
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)CC(=O)N(Cc1noc(n1)C)CC
• InChI: InChI=1S/C18H24N4O3/c1-4-6-17(23)20-15-9-7-14(8-10-15)11-18(24)22(5-2)12-16-19-13(3)25-21-16/h7-10H,4-6,11-12H2,1-3H3,(H,20,23)
• InChIKey: MKAGXWZNTZAVSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1877165
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.272303
• LogD (pH = 7.4): 2.272303
• Log P: 2.272303
• 摩尔折射率: 97.0008 cm^3
• 极化性: 35.799313 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.46
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 8