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

• ChemBase编号: 424603
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1c(noc1CN(C(=O)CN1C(=O)CCCCC1)CC=C)c1ccccc1
• Canonical SMILES: C=CCN(C(=O)CN1CCCCCC1=O)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H24N4O3/c1-2-12-23(19(26)15-24-13-8-4-7-11-18(24)25)14-17-21-20(22-27-17)16-9-5-3-6-10-16/h2-3,5-6,9-10H,1,4,7-8,11-15H2
• InChIKey: MBDHCWCCXMWIQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.352493
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5162365
• LogD (pH = 7.4): 2.5162365
• Log P: 2.5162365
• 摩尔折射率: 113.1863 cm^3
• 极化性: 39.267002 Å^3
• 极化表面积: 79.54 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: 0
• Log P: 2.56
• LOG S: -4.07
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 7