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

• ChemBase编号: 388221
• 分子式: C16H21N5O4S
• 平均质量: 379.43404
• 单一同位素质量: 379.13142518
• SMILES: n1c(noc1CNC(=O)Nc1cc(NC(=O)COC)ccc1C)CSC
• Canonical SMILES: COCC(=O)Nc1ccc(c(c1)NC(=O)NCc1onc(n1)CSC)C
• InChI: InChI=1S/C16H21N5O4S/c1-10-4-5-11(18-14(22)8-24-2)6-12(10)19-16(23)17-7-15-20-13(9-26-3)21-25-15/h4-6H,7-9H2,1-3H3,(H,18,22)(H2,17,19,23)
• InChIKey: KCDNPFKQQIXNSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-(4-methyl-3-{[({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)carbamoyl]amino}phenyl)acetamide
• IUPAC传统名: 2-methoxy-N-(4-methyl-3-{[({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)carbamoyl]amino}phenyl)acetamide
• 别名: 2-methoxy-N-[4-methyl-3-({[({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)amino]carbonyl}amino)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.892975
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.6451453
• LogD (pH = 7.4): 1.645144
• Log P: 1.6451453
• 摩尔折射率: 102.5123 cm^3
• 极化性: 37.07906 Å^3
• 极化表面积: 118.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.16
• LOG S: -2.96
• 极化表面积: 118.38 Å^2
• 可自由旋转的化学键: 8