methyl 3-chloro-4-({[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)carbamoyl}amino)benzoate

• ChemBase编号: 654385
• 分子式: C16H18ClN3O4
• 平均质量: 351.78482
• 单一同位素质量: 351.09858375
• SMILES: C(=O)(Nc1c(cc(C(=O)OC)cc1)Cl)N(Cc1onc(c1)CC)C
• Canonical SMILES: COC(=O)c1ccc(c(c1)Cl)NC(=O)N(Cc1onc(c1)CC)C
• InChI: InChI=1S/C16H18ClN3O4/c1-4-11-8-12(24-19-11)9-20(2)16(22)18-14-6-5-10(7-13(14)17)15(21)23-3/h5-8H,4,9H2,1-3H3,(H,18,22)
• InChIKey: HNDBFVTZADAAGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-chloro-4-({[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)carbamoyl}amino)benzoate
• IUPAC传统名: methyl 3-chloro-4-({[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)carbamoyl}amino)benzoate
• 别名: methyl 3-chloro-4-({[[(3-ethylisoxazol-5-yl)methyl](methyl)amino]carbonyl}amino)benzoate

理论计算性质

JChem

• Acid pKa: 11.674315
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7732065
• LogD (pH = 7.4): 2.773188
• Log P: 2.77321
• 摩尔折射率: 91.3717 cm^3
• 极化性: 33.78286 Å^3
• 极化表面积: 84.67 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: 1
• Log P: 1.91
• LOG S: -3.4
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6