2-acetamido-N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-methylbutanamide

• ChemBase编号: 585215
• 分子式: C14H24N4O4
• 平均质量: 312.36476
• 单一同位素质量: 312.17975527
• SMILES: n1c(onc1COC)CN(C(=O)C(NC(=O)C)C(C)C)CC
• Canonical SMILES: COCc1noc(n1)CN(C(=O)C(C(C)C)NC(=O)C)CC
• InChI: InChI=1S/C14H24N4O4/c1-6-18(7-12-16-11(8-21-5)17-22-12)14(20)13(9(2)3)15-10(4)19/h9,13H,6-8H2,1-5H3,(H,15,19)
• InChIKey: AVRANTMUVLQOBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetamido-N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-methylbutanamide
• IUPAC传统名: 2-acetamido-N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-methylbutanamide
• 别名: 2-(acetylamino)-N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-methylbutanamide

理论计算性质

JChem

• Acid pKa: 12.030107
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.20375319
• LogD (pH = 7.4): 0.20374404
• Log P: 0.20375334
• 摩尔折射率: 80.9344 cm^3
• 极化性: 30.757586 Å^3
• 极化表面积: 97.56 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: 6
• 质子供体: 1
• Log P: -0.61
• LOG S: -2.26
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 8