N'-(3,5-dimethylphenyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]propanediamide

• ChemBase编号: 662343
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: C(=O)(N(C(c1nocc1)C)C)CC(=O)Nc1cc(cc(c1)C)C
• Canonical SMILES: O=C(CC(=O)N(C(c1ccon1)C)C)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C17H21N3O3/c1-11-7-12(2)9-14(8-11)18-16(21)10-17(22)20(4)13(3)15-5-6-23-19-15/h5-9,13H,10H2,1-4H3,(H,18,21)
• InChIKey: COHGCCLTUHPZRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3,5-dimethylphenyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]propanediamide
• IUPAC传统名: N'-(3,5-dimethylphenyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]propanediamide
• 别名: N'-(3,5-dimethylphenyl)-N-(1-isoxazol-3-ylethyl)-N-methylmalonamide

理论计算性质

JChem

• Acid pKa: 13.10295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5096915
• LogD (pH = 7.4): 2.5096908
• Log P: 2.5096915
• 摩尔折射率: 88.9894 cm^3
• 极化性: 32.907608 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.89
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5