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

• ChemBase编号: 640194
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1c(onc1CC(C)C)CN(C(=O)c1cc(OCC(=C)C)ccc1)C
• Canonical SMILES: CC(Cc1noc(n1)CN(C(=O)c1cccc(c1)OCC(=C)C)C)C
• InChI: InChI=1S/C19H25N3O3/c1-13(2)9-17-20-18(25-21-17)11-22(5)19(23)15-7-6-8-16(10-15)24-12-14(3)4/h6-8,10,13H,3,9,11-12H2,1-2,4-5H3
• InChIKey: FPHBBGRGQJNMEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[(2-methylprop-2-en-1-yl)oxy]-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}benzamide
• IUPAC传统名: N-methyl-3-[(2-methylprop-2-en-1-yl)oxy]-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}benzamide
• 别名: N-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-3-[(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): 3.5933006
• LogD (pH = 7.4): 3.5933006
• Log P: 3.5933006
• 摩尔折射率: 97.7943 cm^3
• 极化性: 36.641582 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: 3.27
• LOG S: -4.49
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8