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

• ChemBase编号: 751509
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: n1oc(cc1C)CNC(=O)COc1c(cc(cc1)c1ccccc1)CN(C)C
• Canonical SMILES: CN(Cc1cc(ccc1OCC(=O)NCc1onc(c1)C)c1ccccc1)C
• InChI: InChI=1S/C22H25N3O3/c1-16-11-20(28-24-16)13-23-22(26)15-27-21-10-9-18(12-19(21)14-25(2)3)17-7-5-4-6-8-17/h4-12H,13-15H2,1-3H3,(H,23,26)
• InChIKey: XZCMXOOFWGINJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.768113
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19714536
• LogD (pH = 7.4): 1.5769906
• Log P: 2.4393032
• 摩尔折射率: 109.5272 cm^3
• 极化性: 43.067917 Å^3
• 极化表面积: 67.6 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: 5
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.52
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7