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

• ChemBase编号: 848086
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: n1c(noc1CN(C(=O)CC1OCCNC1)CC=C)c1ccccc1
• Canonical SMILES: C=CCN(C(=O)CC1OCCNC1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H22N4O3/c1-2-9-22(17(23)11-15-12-19-8-10-24-15)13-16-20-18(21-25-16)14-6-4-3-5-7-14/h2-7,15,19H,1,8-13H2
• InChIKey: CPFVLRPRACSCTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0726136
• LogD (pH = 7.4): 0.6540146
• Log P: 1.7325743
• 摩尔折射率: 104.9672 cm^3
• 极化性: 36.59154 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.69
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7