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

• ChemBase编号: 345263
• 分子式: C28H29N3O2S
• 平均质量: 471.61376
• 单一同位素质量: 471.19804818
• SMILES: c1(CN(C(c2sccc2)C)C)cc(ccc1OCC(=O)NCc1ccncc1)c1ccccc1
• Canonical SMILES: O=C(COc1ccc(cc1CN(C(c1cccs1)C)C)c1ccccc1)NCc1ccncc1
• InChI: InChI=1S/C28H29N3O2S/c1-21(27-9-6-16-34-27)31(2)19-25-17-24(23-7-4-3-5-8-23)10-11-26(25)33-20-28(32)30-18-22-12-14-29-15-13-22/h3-17,21H,18-20H2,1-2H3,(H,30,32)
• InChIKey: AOIYZTMGLWBVNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.134039
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.094968
• LogD (pH = 7.4): 3.9770613
• Log P: 4.8596435
• 摩尔折射率: 137.3806 cm^3
• 极化性: 54.53857 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.26
• LOG S: -5.31
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 10