4-cyclobutaneamido-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methylbenzamide

• ChemBase编号: 533928
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: n1c(noc1CN(C(=O)c1ccc(NC(=O)C2CCC2)cc1)C)C1CC1
• Canonical SMILES: O=C(C1CCC1)Nc1ccc(cc1)C(=O)N(Cc1onc(n1)C1CC1)C
• InChI: InChI=1S/C19H22N4O3/c1-23(11-16-21-17(22-26-16)12-5-6-12)19(25)14-7-9-15(10-8-14)20-18(24)13-3-2-4-13/h7-10,12-13H,2-6,11H2,1H3,(H,20,24)
• InChIKey: JLQJSLAKZFPYKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutaneamido-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methylbenzamide
• IUPAC传统名: 4-cyclobutaneamido-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methylbenzamide
• 别名: 4-[(cyclobutylcarbonyl)amino]-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.455637
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6274555
• LogD (pH = 7.4): 2.6274552
• Log P: 2.6274557
• 摩尔折射率: 98.3723 cm^3
• 极化性: 35.987434 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.86
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6