3-methyl-N-[2-(4-{[methyl(naphthalen-1-ylmethyl)amino]methyl}phenoxy)ethyl]thiophene-2-carboxamide

• ChemBase编号: 533462
• 分子式: C27H28N2O2S
• 平均质量: 444.58842
• 单一同位素质量: 444.18714915
• SMILES: c1(C(=O)NCCOc2ccc(CN(Cc3c4c(ccc3)cccc4)C)cc2)c(ccs1)C
• Canonical SMILES: CN(Cc1cccc2c1cccc2)Cc1ccc(cc1)OCCNC(=O)c1sccc1C
• InChI: InChI=1S/C27H28N2O2S/c1-20-14-17-32-26(20)27(30)28-15-16-31-24-12-10-21(11-13-24)18-29(2)19-23-8-5-7-22-6-3-4-9-25(22)23/h3-14,17H,15-16,18-19H2,1-2H3,(H,28,30)
• InChIKey: XFISZRIRGGCPEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[2-(4-{[methyl(naphthalen-1-ylmethyl)amino]methyl}phenoxy)ethyl]thiophene-2-carboxamide
• IUPAC传统名: 3-methyl-N-[2-(4-{[methyl(naphthalen-1-ylmethyl)amino]methyl}phenoxy)ethyl]thiophene-2-carboxamide
• 别名: 3-methyl-N-[2-(4-{[methyl(1-naphthylmethyl)amino]methyl}phenoxy)ethyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.767784
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5449545
• LogD (pH = 7.4): 4.1110916
• Log P: 5.773261
• 摩尔折射率: 132.1219 cm^3
• 极化性: 51.719418 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.18
• LOG S: -6.08
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9