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

• ChemBase编号: 390204
• 分子式: C18H25N5O4
• 平均质量: 375.4222
• 单一同位素质量: 375.19065431
• SMILES: n1c(onc1CC(C)C)CN(C(=O)Nc1cc(C(=O)NC)c(cc1)OC)C
• Canonical SMILES: CNC(=O)c1cc(ccc1OC)NC(=O)N(Cc1onc(n1)CC(C)C)C
• InChI: InChI=1S/C18H25N5O4/c1-11(2)8-15-21-16(27-22-15)10-23(4)18(25)20-12-6-7-14(26-5)13(9-12)17(24)19-3/h6-7,9,11H,8,10H2,1-5H3,(H,19,24)(H,20,25)
• InChIKey: BZWSFRLWRVMXLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.364261
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9229728
• LogD (pH = 7.4): 1.9229724
• Log P: 1.9229729
• 摩尔折射率: 102.786 cm^3
• 极化性: 37.457115 Å^3
• 极化表面积: 109.59 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: 2
• Log P: 0.82
• LOG S: -2.64
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 7