3-acetamido-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)propanamide

• ChemBase编号: 474318
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: n1c(noc1CN(C(=O)CCNC(=O)C)CC=C)c1ccccc1
• Canonical SMILES: C=CCN(C(=O)CCNC(=O)C)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C17H20N4O3/c1-3-11-21(16(23)9-10-18-13(2)22)12-15-19-17(20-24-15)14-7-5-4-6-8-14/h3-8H,1,9-12H2,2H3,(H,18,22)
• InChIKey: XNVBDJSMBUAMTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetamido-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)propanamide
• IUPAC传统名: 3-acetamido-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)propanamide
• 别名: 3-(acetylamino)-N-allyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.265197
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4499012
• LogD (pH = 7.4): 1.4499012
• Log P: 1.4499013
• 摩尔折射率: 100.8917 cm^3
• 极化性: 34.476593 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: 0.9
• LOG S: -2.36
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 8