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

• ChemBase编号: 378862
• 分子式: C17H21ClN4O4
• 平均质量: 380.82604
• 单一同位素质量: 380.12513285
• SMILES: n1c(onc1CC(C)C)CN(C(=O)Nc1cc(c(C(=O)OC)cc1)Cl)C
• Canonical SMILES: COC(=O)c1ccc(cc1Cl)NC(=O)N(Cc1onc(n1)CC(C)C)C
• InChI: InChI=1S/C17H21ClN4O4/c1-10(2)7-14-20-15(26-21-14)9-22(3)17(24)19-11-5-6-12(13(18)8-11)16(23)25-4/h5-6,8,10H,7,9H2,1-4H3,(H,19,24)
• InChIKey: YLJQUKJPRGKGKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.452385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7254548
• LogD (pH = 7.4): 3.7254512
• Log P: 3.725455
• 摩尔折射率: 99.1778 cm^3
• 极化性: 36.617798 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: 2.55
• LOG S: -4.15
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7