2-{2-[(dimethylamino)methyl]-4-phenylphenoxy}-N-(2-methoxy-2-methylpropyl)acetamide

• ChemBase编号: 456145
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: c1(cc(ccc1OCC(=O)NCC(OC)(C)C)c1ccccc1)CN(C)C
• Canonical SMILES: COC(CNC(=O)COc1ccc(cc1CN(C)C)c1ccccc1)(C)C
• InChI: InChI=1S/C22H30N2O3/c1-22(2,26-5)16-23-21(25)15-27-20-12-11-18(13-19(20)14-24(3)4)17-9-7-6-8-10-17/h6-13H,14-16H2,1-5H3,(H,23,25)
• InChIKey: WKCCJOQIGRQUNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.418073
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31264454
• LogD (pH = 7.4): 2.0867789
• Log P: 2.9490895
• 摩尔折射率: 109.1041 cm^3
• 极化性: 43.816975 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.54
• LOG S: -3.33
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7