2-[3-({[2-(2,4-dimethylphenoxy)ethyl](methyl)amino}methyl)phenoxy]acetamide

• ChemBase编号: 631754
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: c1(c(ccc(c1)C)OCCN(Cc1cc(OCC(=O)N)ccc1)C)C
• Canonical SMILES: CN(Cc1cccc(c1)OCC(=O)N)CCOc1ccc(cc1C)C
• InChI: InChI=1S/C20H26N2O3/c1-15-7-8-19(16(2)11-15)24-10-9-22(3)13-17-5-4-6-18(12-17)25-14-20(21)23/h4-8,11-12H,9-10,13-14H2,1-3H3,(H2,21,23)
• InChIKey: ANMDIOHBHUNGQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({[2-(2,4-dimethylphenoxy)ethyl](methyl)amino}methyl)phenoxy]acetamide
• IUPAC传统名: 2-[3-({[2-(2,4-dimethylphenoxy)ethyl](methyl)amino}methyl)phenoxy]acetamide
• 别名: 2-(3-{[[2-(2,4-dimethylphenoxy)ethyl](methyl)amino]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.648549
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19193387
• LogD (pH = 7.4): 1.9360312
• Log P: 3.0989044
• 摩尔折射率: 99.6053 cm^3
• 极化性: 38.586113 Å^3
• 极化表面积: 64.79 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: 3.43
• LOG S: -4.62
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 9