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

• ChemBase编号: 432932
• 分子式: C17H20N4O5
• 平均质量: 360.3645
• 单一同位素质量: 360.14336976
• SMILES: c1(noc(c1)C)NC(=O)C(=O)Nc1cc(c(NC(=O)CCC)cc1)OC
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1OC)NC(=O)C(=O)Nc1noc(c1)C
• InChI: InChI=1S/C17H20N4O5/c1-4-5-15(22)19-12-7-6-11(9-13(12)25-3)18-16(23)17(24)20-14-8-10(2)26-21-14/h6-9H,4-5H2,1-3H3,(H,18,23)(H,19,22)(H,20,21,24)
• InChIKey: CGXIPHACWWHZPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.151941
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.9885507
• LogD (pH = 7.4): 1.9878302
• Log P: 1.9885601
• 摩尔折射率: 98.4525 cm^3
• 极化性: 34.95132 Å^3
• 极化表面积: 122.56 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: 6
• 质子供体: 3
• Log P: -0.72
• LOG S: -2.52
• 极化表面积: 122.56 Å^2
• 可自由旋转的化学键: 7