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

• ChemBase编号: 843886
• 分子式: C17H22ClN5O3
• 平均质量: 379.84128
• 单一同位素质量: 379.14111727
• SMILES: n1c(noc1CC(C)C)CN(C(=O)Nc1cc(C(=O)NC)ccc1Cl)C
• Canonical SMILES: CNC(=O)c1ccc(c(c1)NC(=O)N(Cc1noc(n1)CC(C)C)C)Cl
• InChI: InChI=1S/C17H22ClN5O3/c1-10(2)7-15-21-14(22-26-15)9-23(4)17(25)20-13-8-11(16(24)19-3)5-6-12(13)18/h5-6,8,10H,7,9H2,1-4H3,(H,19,24)(H,20,25)
• InChIKey: IDCZEAQYGFYNDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.891991
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6832447
• LogD (pH = 7.4): 2.6832316
• Log P: 2.6832452
• 摩尔折射率: 101.1276 cm^3
• 极化性: 36.852634 Å^3
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.46
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 6