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

• ChemBase编号: 832836
• 分子式: C17H21ClN4O4
• 平均质量: 380.82604
• 单一同位素质量: 380.12513285
• SMILES: n1c(onc1CCN(C(=O)Nc1cc(C(=O)OC)c(cc1)Cl)C)C(C)C
• Canonical SMILES: COC(=O)c1cc(ccc1Cl)NC(=O)N(CCc1noc(n1)C(C)C)C
• InChI: InChI=1S/C17H21ClN4O4/c1-10(2)15-20-14(21-26-15)7-8-22(3)17(24)19-11-5-6-13(18)12(9-11)16(23)25-4/h5-6,9-10H,7-8H2,1-4H3,(H,19,24)
• InChIKey: OKOACYHMWADKBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.066612
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.724727
• LogD (pH = 7.4): 3.724726
• Log P: 3.724727
• 摩尔折射率: 99.3021 cm^3
• 极化性: 36.615417 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: 2.64
• LOG S: -4.23
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7