N'-[(4-methoxyphenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-methylpropyl)ethanediamide

• ChemBase编号: 615823
• 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(Cc1ccc(cc1)OC)CC(C)C)Nc1noc(c1)C
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)C(=O)Nc1noc(c1)C)CC(C)C
• InChI: InChI=1S/C18H23N3O4/c1-12(2)10-21(11-14-5-7-15(24-4)8-6-14)18(23)17(22)19-16-9-13(3)25-20-16/h5-9,12H,10-11H2,1-4H3,(H,19,20,22)
• InChIKey: XAZWFMFHPOMRSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-[(4-methoxyphenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-methylpropyl)ethanediamide
• IUPAC传统名: N'-[(4-methoxyphenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-methylpropyl)ethanediamide
• 别名: N-isobutyl-N-(4-methoxybenzyl)-N'-(5-methylisoxazol-3-yl)ethanediamide

理论计算性质

JChem

• Acid pKa: 10.257986
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7806218
• LogD (pH = 7.4): 2.7800572
• Log P: 2.7806292
• 摩尔折射率: 96.0567 cm^3
• 极化性: 35.52245 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