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

• ChemBase编号: 342793
• 分子式: C26H32N2O3S
• 平均质量: 452.60888
• 单一同位素质量: 452.21336389
• SMILES: c1(CN(C(c2sccc2)C)C)cc(ccc1OCC(=O)NC(CO)(C)C)c1ccccc1
• Canonical SMILES: OCC(NC(=O)COc1ccc(cc1CN(C(c1cccs1)C)C)c1ccccc1)(C)C
• InChI: InChI=1S/C26H32N2O3S/c1-19(24-11-8-14-32-24)28(4)16-22-15-21(20-9-6-5-7-10-20)12-13-23(22)31-17-25(30)27-26(2,3)18-29/h5-15,19,29H,16-18H2,1-4H3,(H,27,30)
• InChIKey: JVXPRKQBTFCTBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.476679
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7049041
• LogD (pH = 7.4): 3.478931
• Log P: 4.359893
• 摩尔折射率: 130.2742 cm^3
• 极化性: 51.970406 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 4.25
• LOG S: -4.89
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 10