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

• ChemBase编号: 324639
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: n1c(noc1CC)CN(C(=O)Nc1c(c(C(=O)NCC(C)C)ccc1)C)C
• Canonical SMILES: CCc1onc(n1)CN(C(=O)Nc1cccc(c1C)C(=O)NCC(C)C)C
• InChI: InChI=1S/C19H27N5O3/c1-6-17-22-16(23-27-17)11-24(5)19(26)21-15-9-7-8-14(13(15)4)18(25)20-10-12(2)3/h7-9,12H,6,10-11H2,1-5H3,(H,20,25)(H,21,26)
• InChIKey: WDCGPVZHETZCTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.24446
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1145873
• LogD (pH = 7.4): 3.114587
• Log P: 3.1145875
• 摩尔折射率: 105.9586 cm^3
• 极化性: 38.50081 Å^3
• 极化表面积: 100.36 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: 5
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.69
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 7