2-[(3-methoxyphenyl)amino]-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}butanamide

• ChemBase编号: 538213
• 分子式: C16H22N4O4
• 平均质量: 334.37028
• 单一同位素质量: 334.1641052
• SMILES: c1(nonc1C)OCCNC(=O)C(Nc1cc(OC)ccc1)CC
• Canonical SMILES: CCC(C(=O)NCCOc1nonc1C)Nc1cccc(c1)OC
• InChI: InChI=1S/C16H22N4O4/c1-4-14(18-12-6-5-7-13(10-12)22-3)15(21)17-8-9-23-16-11(2)19-24-20-16/h5-7,10,14,18H,4,8-9H2,1-3H3,(H,17,21)
• InChIKey: YZJINGROKLBQBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.635424
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2329425
• LogD (pH = 7.4): 1.2330769
• Log P: 1.2330787
• 摩尔折射率: 90.3642 cm^3
• 极化性: 33.46938 Å^3
• 极化表面积: 98.51 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.08
• LOG S: -4.27
• 极化表面积: 98.51 Å^2
• 可自由旋转的化学键: 9