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

• ChemBase编号: 681030
• 分子式: C16H21N5O5
• 平均质量: 363.36844
• 单一同位素质量: 363.1542688
• SMILES: c1(nonc1C)OCCNC(=O)Nc1c(c(NC(=O)COC)ccc1)C
• Canonical SMILES: COCC(=O)Nc1cccc(c1C)NC(=O)NCCOc1nonc1C
• InChI: InChI=1S/C16H21N5O5/c1-10-12(18-14(22)9-24-3)5-4-6-13(10)19-16(23)17-7-8-25-15-11(2)20-26-21-15/h4-6H,7-9H2,1-3H3,(H,18,22)(H2,17,19,23)
• InChIKey: OAKYCSURSVVQFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.8139715
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.6368195
• LogD (pH = 7.4): 0.63681793
• Log P: 0.63681954
• 摩尔折射率: 96.6798 cm^3
• 极化性: 34.67796 Å^3
• 极化表面积: 127.61 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: 7
• 质子供体: 3
• Log P: 1.21
• LOG S: -2.88
• 极化表面积: 127.61 Å^2
• 可自由旋转的化学键: 8