2-{2-[(dimethylamino)methyl]-4-phenylphenoxy}-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 711094
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1(cc(ccc1OCC(=O)NCc1ncccc1)c1ccccc1)CN(C)C
• Canonical SMILES: O=C(COc1ccc(cc1CN(C)C)c1ccccc1)NCc1ccccn1
• InChI: InChI=1S/C23H25N3O2/c1-26(2)16-20-14-19(18-8-4-3-5-9-18)11-12-22(20)28-17-23(27)25-15-21-10-6-7-13-24-21/h3-14H,15-17H2,1-2H3,(H,25,27)
• InChIKey: YBSQXLGTQDZAPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(dimethylamino)methyl]-4-phenylphenoxy}-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-{2-[(dimethylamino)methyl]-4-phenylphenoxy}-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-({3-[(dimethylamino)methyl]-4-biphenylyl}oxy)-N-(2-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.313645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23276025
• LogD (pH = 7.4): 2.0246434
• Log P: 2.887186
• 摩尔折射率: 110.9371 cm^3
• 极化性: 44.473 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.76
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7