propan-2-yl 2-chloro-5-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)formamido]acetamido}benzoate

• ChemBase编号: 653040
• 分子式: C16H17ClN4O5
• 平均质量: 380.78298
• 单一同位素质量: 380.08874734
• SMILES: c1(nonc1C)C(=O)NCC(=O)Nc1cc(C(=O)OC(C)C)c(cc1)Cl
• Canonical SMILES: CC(OC(=O)c1cc(ccc1Cl)NC(=O)CNC(=O)c1nonc1C)C
• InChI: InChI=1S/C16H17ClN4O5/c1-8(2)25-16(24)11-6-10(4-5-12(11)17)19-13(22)7-18-15(23)14-9(3)20-26-21-14/h4-6,8H,7H2,1-3H3,(H,18,23)(H,19,22)
• InChIKey: RVNSKUDFABMFDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 2-chloro-5-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)formamido]acetamido}benzoate
• IUPAC传统名: isopropyl 2-chloro-5-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)formamido]acetamido}benzoate
• 别名: isopropyl 2-chloro-5-[({[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]amino}acetyl)amino]benzoate

理论计算性质

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.89
• LOG S: -4.45
• 极化表面积: 123.42 Å^2
• 可自由旋转的化学键: 7

JChem

• 质子供体: 2
• LogD (pH = 5.5): 1.4468175
• LogD (pH = 7.4): 1.4467964
• Log P: 1.4468178
• 摩尔折射率: 94.9826 cm^3
• 极化性: 34.756073 Å^3
• 极化表面积: 123.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.657313
• 质子受体: 5