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

• ChemBase编号: 475819
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: n1c(noc1C1CCC1)CN(C(=O)c1ccc(OCC(=C)C)cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)OCC(=C)C)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C20H25N3O3/c1-4-23(12-18-21-19(26-22-18)15-6-5-7-15)20(24)16-8-10-17(11-9-16)25-13-14(2)3/h8-11,15H,2,4-7,12-13H2,1,3H3
• InChIKey: SSZFOCRGFUPLEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.701381
• LogD (pH = 7.4): 3.7013812
• Log P: 3.7013812
• 摩尔折射率: 100.7666 cm^3
• 极化性: 37.75607 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.34
• LOG S: -4.64
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8