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

• ChemBase编号: 685876
• 分子式: C16H19ClN4O4
• 平均质量: 366.79946
• 单一同位素质量: 366.10948279
• SMILES: c1(nnc(o1)CC)CN(C(=O)Nc1cc(C(=O)OCC)c(cc1)Cl)C
• Canonical SMILES: CCOC(=O)c1cc(ccc1Cl)NC(=O)N(Cc1nnc(o1)CC)C
• InChI: InChI=1S/C16H19ClN4O4/c1-4-13-19-20-14(25-13)9-21(3)16(23)18-10-6-7-12(17)11(8-10)15(22)24-5-2/h6-8H,4-5,9H2,1-3H3,(H,18,23)
• InChIKey: PVURLGPSSCFERS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.018522
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8917722
• LogD (pH = 7.4): 1.8917712
• Log P: 1.8917723
• 摩尔折射率: 94.9026 cm^3
• 极化性: 34.79075 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.15
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7