propan-2-yl 2-chloro-5-(3,5-dimethyl-4,5-dihydro-1,2-oxazole-5-amido)benzoate

• ChemBase编号: 722146
• 分子式: C16H19ClN2O4
• 平均质量: 338.78606
• 单一同位素质量: 338.10333478
• SMILES: C1(C(=O)Nc2cc(C(=O)OC(C)C)c(cc2)Cl)(ON=C(C1)C)C
• Canonical SMILES: CC(OC(=O)c1cc(ccc1Cl)NC(=O)C1(C)ON=C(C1)C)C
• InChI: InChI=1S/C16H19ClN2O4/c1-9(2)22-14(20)12-7-11(5-6-13(12)17)18-15(21)16(4)8-10(3)19-23-16/h5-7,9H,8H2,1-4H3,(H,18,21)
• InChIKey: WBISCTNYWHDIKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 2-chloro-5-(3,5-dimethyl-4,5-dihydro-1,2-oxazole-5-amido)benzoate
• IUPAC传统名: isopropyl 2-chloro-5-(3,5-dimethyl-4H-1,2-oxazole-5-amido)benzoate
• 别名: isopropyl 2-chloro-5-{[(3,5-dimethyl-4,5-dihydroisoxazol-5-yl)carbonyl]amino}benzoate

理论计算性质

JChem

• Acid pKa: 12.360382
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.36919
• LogD (pH = 7.4): 3.3699596
• Log P: 3.3699741
• 摩尔折射率: 87.4571 cm^3
• 极化性: 33.332054 Å^3
• 极化表面积: 76.99 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: 5
• 质子供体: 1
• Log P: 3.94
• LOG S: -5.04
• 极化表面积: 76.99 Å^2
• 可自由旋转的化学键: 5