N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-[(prop-2-en-1-yl)amino]benzamide

• ChemBase编号: 340433
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: n1c(onc1CNC(=O)c1c(NCC=C)cccc1)C1OCCC1
• Canonical SMILES: C=CCNc1ccccc1C(=O)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C17H20N4O3/c1-2-9-18-13-7-4-3-6-12(13)16(22)19-11-15-20-17(24-21-15)14-8-5-10-23-14/h2-4,6-7,14,18H,1,5,8-11H2,(H,19,22)
• InChIKey: DJZBJLHWKLQMGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-[(prop-2-en-1-yl)amino]benzamide
• IUPAC传统名: N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-(prop-2-en-1-ylamino)benzamide
• 别名: 2-(allylamino)-N-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.905671
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4682343
• LogD (pH = 7.4): 2.4687915
• Log P: 2.4687984
• 摩尔折射率: 92.3094 cm^3
• 极化性: 33.494934 Å^3
• 极化表面积: 89.28 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: 2
• Log P: 1.14
• LOG S: -2.57
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 7