N-ethyl-2-[(prop-2-en-1-yl)amino]-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]benzamide

• ChemBase编号: 766496
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: C(=O)(c1c(NCC=C)cccc1)N(Cc1nc(on1)CCC)CC
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)c1ccccc1NCC=C)CC
• InChI: InChI=1S/C18H24N4O2/c1-4-9-17-20-16(21-24-17)13-22(6-3)18(23)14-10-7-8-11-15(14)19-12-5-2/h5,7-8,10-11,19H,2,4,6,9,12-13H2,1,3H3
• InChIKey: KHECXCNSAJNILB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.921844
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8026285
• LogD (pH = 7.4): 3.8031564
• Log P: 3.8031633
• 摩尔折射率: 97.4429 cm^3
• 极化性: 35.26144 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.01
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 9