N'-methyl-N-(5-methyl-1,2-oxazol-3-yl)-N'-{[2-(2-methylpropoxy)phenyl]methyl}ethanediamide

• ChemBase编号: 824222
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: C(=O)(C(=O)N(Cc1c(OCC(C)C)cccc1)C)Nc1noc(c1)C
• Canonical SMILES: CC(COc1ccccc1CN(C(=O)C(=O)Nc1noc(c1)C)C)C
• InChI: InChI=1S/C18H23N3O4/c1-12(2)11-24-15-8-6-5-7-14(15)10-21(4)18(23)17(22)19-16-9-13(3)25-20-16/h5-9,12H,10-11H2,1-4H3,(H,19,20,22)
• InChIKey: AFRDTKCJCITCQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-methyl-N-(5-methyl-1,2-oxazol-3-yl)-N'-{[2-(2-methylpropoxy)phenyl]methyl}ethanediamide
• IUPAC传统名: N'-methyl-N-(5-methyl-1,2-oxazol-3-yl)-N'-{[2-(2-methylpropoxy)phenyl]methyl}ethanediamide
• 别名: N-(2-isobutoxybenzyl)-N-methyl-N'-(5-methylisoxazol-3-yl)ethanediamide

理论计算性质

JChem

• Acid pKa: 10.258801
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7806218
• LogD (pH = 7.4): 2.7800584
• Log P: 2.7806292
• 摩尔折射率: 96.0567 cm^3
• 极化性: 35.52251 Å^3
• 极化表面积: 84.67 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: 1
• Log P: 2.18
• LOG S: -3.58
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 7