N-[2-(dimethylamino)ethyl]-2-[2-({methyl[1-(thiophen-2-yl)ethyl]amino}methyl)-4-phenylphenoxy]acetamide

• ChemBase编号: 369351
• 分子式: C26H33N3O2S
• 平均质量: 451.62412
• 单一同位素质量: 451.22934831
• SMILES: c1(CN(C(c2sccc2)C)C)cc(ccc1OCC(=O)NCCN(C)C)c1ccccc1
• Canonical SMILES: CN(CCNC(=O)COc1ccc(cc1CN(C(c1cccs1)C)C)c1ccccc1)C
• InChI: InChI=1S/C26H33N3O2S/c1-20(25-11-8-16-32-25)29(4)18-23-17-22(21-9-6-5-7-10-21)12-13-24(23)31-19-26(30)27-14-15-28(2)3/h5-13,16-17,20H,14-15,18-19H2,1-4H3,(H,27,30)
• InChIKey: MJOLEKBPBPXRPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-2-[2-({methyl[1-(thiophen-2-yl)ethyl]amino}methyl)-4-phenylphenoxy]acetamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-2-[2-({methyl[1-(thiophen-2-yl)ethyl]amino}methyl)-4-phenylphenoxy]acetamide
• 别名: N-[2-(dimethylamino)ethyl]-2-{[3-({methyl[1-(2-thienyl)ethyl]amino}methyl)-4-biphenylyl]oxy}acetamide

理论计算性质

JChem

• Acid pKa: 15.289197
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1716052
• LogD (pH = 7.4): 2.3509252
• Log P: 4.3714876
• 摩尔折射率: 132.944 cm^3
• 极化性: 52.899498 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.52
• LOG S: -3.71
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 10