2-{2-[(dimethylamino)methyl]-4-phenylphenoxy}-N-(1,3-thiazol-2-ylmethyl)acetamide

• ChemBase编号: 784717
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 381.15109799
• SMILES: c1(cc(ccc1OCC(=O)NCc1nccs1)c1ccccc1)CN(C)C
• Canonical SMILES: CN(Cc1cc(ccc1OCC(=O)NCc1nccs1)c1ccccc1)C
• InChI: InChI=1S/C21H23N3O2S/c1-24(2)14-18-12-17(16-6-4-3-5-7-16)8-9-19(18)26-15-20(25)23-13-21-22-10-11-27-21/h3-12H,13-15H2,1-2H3,(H,23,25)
• InChIKey: XJGAWFDZVKVWDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.710359
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.11870567
• LogD (pH = 7.4): 1.8930305
• Log P: 2.7553458
• 摩尔折射率: 108.1516 cm^3
• 极化性: 43.100937 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: 2.76
• LOG S: -3.4
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7