2-{2-[(dimethylamino)methyl]-4-phenylphenoxy}-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide

• ChemBase编号: 588413
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(nonc1C)CNC(=O)COc1c(cc(cc1)c1ccccc1)CN(C)C
• Canonical SMILES: CN(Cc1cc(ccc1OCC(=O)NCc1nonc1C)c1ccccc1)C
• InChI: InChI=1S/C21H24N4O3/c1-15-19(24-28-23-15)12-22-21(26)14-27-20-10-9-17(11-18(20)13-25(2)3)16-7-5-4-6-8-16/h4-11H,12-14H2,1-3H3,(H,22,26)
• InChIKey: NTMDUOYQSMSMJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(dimethylamino)methyl]-4-phenylphenoxy}-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-{2-[(dimethylamino)methyl]-4-phenylphenoxy}-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide
• 别名: 2-({3-[(dimethylamino)methyl]-4-biphenylyl}oxy)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.799028
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8113704
• LogD (pH = 7.4): 0.96276146
• Log P: 1.8250738
• 摩尔折射率: 108.0561 cm^3
• 极化性: 42.19077 Å^3
• 极化表面积: 80.49 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: 1
• Log P: 2.66
• LOG S: -2.79
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7