3-cyclopropaneamido-4-methyl-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}benzamide

• ChemBase编号: 446358
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1c(onc1CC(C)C)C(NC(=O)c1cc(NC(=O)C2CC2)c(cc1)C)C
• Canonical SMILES: CC(Cc1noc(n1)C(NC(=O)c1ccc(c(c1)NC(=O)C1CC1)C)C)C
• InChI: InChI=1S/C20H26N4O3/c1-11(2)9-17-23-20(27-24-17)13(4)21-19(26)15-6-5-12(3)16(10-15)22-18(25)14-7-8-14/h5-6,10-11,13-14H,7-9H2,1-4H3,(H,21,26)(H,22,25)
• InChIKey: LXXNMPWWSWHCAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropaneamido-4-methyl-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}benzamide
• IUPAC传统名: 3-cyclopropaneamido-4-methyl-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}benzamide
• 别名: 3-[(cyclopropylcarbonyl)amino]-N-[1-(3-isobutyl-1,2,4-oxadiazol-5-yl)ethyl]-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.725329
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6578748
• LogD (pH = 7.4): 3.6578748
• Log P: 3.657875
• 摩尔折射率: 104.787 cm^3
• 极化性: 38.46465 Å^3
• 极化表面积: 97.12 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: 2
• Log P: 1.73
• LOG S: -3.38
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 7