N'-(3-ethylphenyl)-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}butanediamide

• ChemBase编号: 550060
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1c(cc(o1)CNC(=O)CCC(=O)Nc1cc(ccc1)CC)C(C)C
• Canonical SMILES: CCc1cccc(c1)NC(=O)CCC(=O)NCc1onc(c1)C(C)C
• InChI: InChI=1S/C19H25N3O3/c1-4-14-6-5-7-15(10-14)21-19(24)9-8-18(23)20-12-16-11-17(13(2)3)22-25-16/h5-7,10-11,13H,4,8-9,12H2,1-3H3,(H,20,23)(H,21,24)
• InChIKey: ONWWSTFHXGNKGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3-ethylphenyl)-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}butanediamide
• IUPAC传统名: N'-(3-ethylphenyl)-N-[(3-isopropyl-1,2-oxazol-5-yl)methyl]succinamide
• 别名: N-(3-ethylphenyl)-N'-[(3-isopropylisoxazol-5-yl)methyl]succinamide

理论计算性质

JChem

• Acid pKa: 13.461072
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.794452
• LogD (pH = 7.4): 2.794454
• Log P: 2.7944543
• 摩尔折射率: 97.9004 cm^3
• 极化性: 36.576893 Å^3
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.6
• LOG S: -3.92
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 8