N-[4-({methyl[1-(1,2-oxazol-3-yl)ethyl]carbamoyl}methyl)phenyl]butanamide

• ChemBase编号: 347629
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: C(=O)(N(C(c1nocc1)C)C)Cc1ccc(NC(=O)CCC)cc1
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)CC(=O)N(C(c1ccon1)C)C
• InChI: InChI=1S/C18H23N3O3/c1-4-5-17(22)19-15-8-6-14(7-9-15)12-18(23)21(3)13(2)16-10-11-24-20-16/h6-11,13H,4-5,12H2,1-3H3,(H,19,22)
• InChIKey: VEVUJUDRNUXUKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({methyl[1-(1,2-oxazol-3-yl)ethyl]carbamoyl}methyl)phenyl]butanamide
• IUPAC传统名: N-[4-({methyl[1-(1,2-oxazol-3-yl)ethyl]carbamoyl}methyl)phenyl]butanamide
• 别名: N-(4-{2-[(1-isoxazol-3-ylethyl)(methyl)amino]-2-oxoethyl}phenyl)butanamide

理论计算性质

JChem

• Acid pKa: 14.1877165
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.373473
• LogD (pH = 7.4): 2.3734732
• Log P: 2.3734732
• 摩尔折射率: 93.0984 cm^3
• 极化性: 34.891037 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.47
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 7