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

• ChemBase编号: 774481
• 分子式: C22H24N2O2S
• 平均质量: 380.50316
• 单一同位素质量: 380.15584902
• SMILES: c1(cc(ccc1OCC(=O)NCc1cscc1)c1ccccc1)CN(C)C
• Canonical SMILES: CN(Cc1cc(ccc1OCC(=O)NCc1cscc1)c1ccccc1)C
• InChI: InChI=1S/C22H24N2O2S/c1-24(2)14-20-12-19(18-6-4-3-5-7-18)8-9-21(20)26-15-22(25)23-13-17-10-11-27-16-17/h3-12,16H,13-15H2,1-2H3,(H,23,25)
• InChIKey: DEVQKDBGHJDGOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.271344
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1673836
• LogD (pH = 7.4): 2.9415178
• Log P: 3.8038285
• 摩尔折射率: 110.722 cm^3
• 极化性: 43.992035 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 4.07
• LOG S: -4.01
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7