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

• ChemBase编号: 664868
• 分子式: C16H18ClN3O4
• 平均质量: 351.78482
• 单一同位素质量: 351.09858375
• SMILES: c1(C(=O)OC(C)C)c(ccc(NC(=O)N(Cc2nocc2)C)c1)Cl
• Canonical SMILES: CC(OC(=O)c1cc(ccc1Cl)NC(=O)N(Cc1nocc1)C)C
• InChI: InChI=1S/C16H18ClN3O4/c1-10(2)24-15(21)13-8-11(4-5-14(13)17)18-16(22)20(3)9-12-6-7-23-19-12/h4-8,10H,9H2,1-3H3,(H,18,22)
• InChIKey: DYZYQOOYPUHOJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.030081
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8761578
• LogD (pH = 7.4): 2.8761568
• Log P: 2.8761578
• 摩尔折射率: 90.921 cm^3
• 极化性: 33.86139 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: 2.39
• LOG S: -3.81
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6