N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 702228
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: n1c(onc1CNC(=O)c1cc(OCC(=C)C)ccc1)C1CCCC1
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)NCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C19H23N3O3/c1-13(2)12-24-16-9-5-8-15(10-16)18(23)20-11-17-21-19(25-22-17)14-6-3-4-7-14/h5,8-10,14H,1,3-4,6-7,11-12H2,2H3,(H,20,23)
• InChIKey: ZOOOCWXFBSWUNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.170164
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5362492
• LogD (pH = 7.4): 3.5362494
• Log P: 3.5362494
• 摩尔折射率: 95.7223 cm^3
• 极化性: 35.919937 Å^3
• 极化表面积: 77.25 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: 1
• Log P: 3.39
• LOG S: -4.58
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7