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

• ChemBase编号: 843918
• 分子式: C26H26N2O2S
• 平均质量: 430.56184
• 单一同位素质量: 430.17149908
• SMILES: c1(C(=O)NCCOc2ccc(CN(Cc3c4c(ccc3)cccc4)C)cc2)sccc1
• Canonical SMILES: CN(Cc1cccc2c1cccc2)Cc1ccc(cc1)OCCNC(=O)c1cccs1
• InChI: InChI=1S/C26H26N2O2S/c1-28(19-22-8-4-7-21-6-2-3-9-24(21)22)18-20-11-13-23(14-12-20)30-16-15-27-26(29)25-10-5-17-31-25/h2-14,17H,15-16,18-19H2,1H3,(H,27,29)
• InChIKey: CQYQKYFTUDRWEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.128195
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.031533
• LogD (pH = 7.4): 3.5976706
• Log P: 5.25984
• 摩尔折射率: 127.0807 cm^3
• 极化性: 49.960293 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: 5.08
• LOG S: -5.68
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9