N-(1-benzothiophen-2-ylmethyl)-2-{2-[(dimethylamino)methyl]-4-phenylphenoxy}-N-methylacetamide

• ChemBase编号: 427683
• 分子式: C27H28N2O2S
• 平均质量: 444.58842
• 单一同位素质量: 444.18714915
• SMILES: c1(sc2c(c1)cccc2)CN(C(=O)COc1c(cc(cc1)c1ccccc1)CN(C)C)C
• Canonical SMILES: CN(Cc1cc(ccc1OCC(=O)N(Cc1cc2c(s1)cccc2)C)c1ccccc1)C
• InChI: InChI=1S/C27H28N2O2S/c1-28(2)17-23-15-21(20-9-5-4-6-10-20)13-14-25(23)31-19-27(30)29(3)18-24-16-22-11-7-8-12-26(22)32-24/h4-16H,17-19H2,1-3H3
• InChIKey: GMUVISFUBMZOEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-2-ylmethyl)-2-{2-[(dimethylamino)methyl]-4-phenylphenoxy}-N-methylacetamide
• IUPAC传统名: N-(1-benzothiophen-2-ylmethyl)-2-{2-[(dimethylamino)methyl]-4-phenylphenoxy}-N-methylacetamide
• 别名: N-(1-benzothien-2-ylmethyl)-2-({3-[(dimethylamino)methyl]-4-biphenylyl}oxy)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.566296
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6190867
• LogD (pH = 7.4): 4.393221
• Log P: 5.255527
• 摩尔折射率: 131.6371 cm^3
• 极化性: 53.426014 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.7
• LOG S: -5.17
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7