4-cyclobutaneamido-N-methyl-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}benzamide

• ChemBase编号: 598765
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: n1c(cc(o1)C(C)C)CN(C(=O)c1ccc(NC(=O)C2CCC2)cc1)C
• Canonical SMILES: CC(c1onc(c1)CN(C(=O)c1ccc(cc1)NC(=O)C1CCC1)C)C
• InChI: InChI=1S/C20H25N3O3/c1-13(2)18-11-17(22-26-18)12-23(3)20(25)15-7-9-16(10-8-15)21-19(24)14-5-4-6-14/h7-11,13-14H,4-6,12H2,1-3H3,(H,21,24)
• InChIKey: MSYCYRRVUCBGEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutaneamido-N-methyl-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}benzamide
• IUPAC传统名: 4-cyclobutaneamido-N-[(5-isopropyl-1,2-oxazol-3-yl)methyl]-N-methylbenzamide
• 别名: 4-[(cyclobutylcarbonyl)amino]-N-[(5-isopropylisoxazol-3-yl)methyl]-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.456232
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9908595
• LogD (pH = 7.4): 2.99086
• Log P: 2.9908605
• 摩尔折射率: 101.4707 cm^3
• 极化性: 37.554573 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.82
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6