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

• ChemBase编号: 557528
• 分子式: C15H17ClN4O5
• 平均质量: 368.77228
• 单一同位素质量: 368.08874734
• SMILES: n1c(noc1CCOC)CNC(=O)Nc1cc(C(=O)OC)c(cc1)Cl
• Canonical SMILES: COCCc1onc(n1)CNC(=O)Nc1ccc(c(c1)C(=O)OC)Cl
• InChI: InChI=1S/C15H17ClN4O5/c1-23-6-5-13-19-12(20-25-13)8-17-15(22)18-9-3-4-11(16)10(7-9)14(21)24-2/h3-4,7H,5-6,8H2,1-2H3,(H2,17,18,22)
• InChIKey: PFFWGXDHENVFNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.149187
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0739386
• LogD (pH = 7.4): 2.073938
• Log P: 2.0739386
• 摩尔折射率: 91.6574 cm^3
• 极化性: 33.722717 Å^3
• 极化表面积: 115.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.42
• 极化表面积: 115.58 Å^2
• 可自由旋转的化学键: 8