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

• ChemBase编号: 765588
• 分子式: C16H19ClN4O4
• 平均质量: 366.79946
• 单一同位素质量: 366.10948279
• SMILES: C(=O)(N(C(c1nocc1)C)C)Nc1cc(NC(=O)COC)ccc1Cl
• Canonical SMILES: CN(C(=O)Nc1cc(NC(=O)COC)ccc1Cl)C(c1ccon1)C
• InChI: InChI=1S/C16H19ClN4O4/c1-10(13-6-7-25-20-13)21(2)16(23)19-14-8-11(4-5-12(14)17)18-15(22)9-24-3/h4-8,10H,9H2,1-3H3,(H,18,22)(H,19,23)
• InChIKey: OTCHFMNUPGXEEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.846159
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7316506
• LogD (pH = 7.4): 1.7316362
• Log P: 1.731651
• 摩尔折射率: 95.5386 cm^3
• 极化性: 35.02985 Å^3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.8
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 6