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

• ChemBase编号: 754415
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1c(onc1CCN(C(=O)c1c(OCC(=C)C)cccc1)C)C(C)C
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)N(CCc1noc(n1)C(C)C)C
• InChI: InChI=1S/C19H25N3O3/c1-13(2)12-24-16-9-7-6-8-15(16)19(23)22(5)11-10-17-20-18(14(3)4)25-21-17/h6-9,14H,1,10-12H2,2-5H3
• InChIKey: SPAOMMAHWXPJNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[(2-methylprop-2-en-1-yl)oxy]-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}benzamide
• IUPAC传统名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-2-[(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): 3.5925725
• LogD (pH = 7.4): 3.5925725
• Log P: 3.5925725
• 摩尔折射率: 97.9186 cm^3
• 极化性: 36.6448 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: 2.42
• LOG S: -3.77
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8