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

• ChemBase编号: 512927
• 分子式: C27H28N2O2S
• 平均质量: 444.58842
• 单一同位素质量: 444.18714915
• SMILES: c1(sc(cc1)C)C(=O)NCCOc1ccc(CN(Cc2c3c(ccc2)cccc3)C)cc1
• Canonical SMILES: CN(Cc1cccc2c1cccc2)Cc1ccc(cc1)OCCNC(=O)c1ccc(s1)C
• InChI: InChI=1S/C27H28N2O2S/c1-20-10-15-26(32-20)27(30)28-16-17-31-24-13-11-21(12-14-24)18-29(2)19-23-8-5-7-22-6-3-4-9-25(22)23/h3-15H,16-19H2,1-2H3,(H,28,30)
• InChIKey: NABLVQUSWMIZKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[2-(4-{[methyl(naphthalen-1-ylmethyl)amino]methyl}phenoxy)ethyl]thiophene-2-carboxamide
• IUPAC传统名: 5-methyl-N-[2-(4-{[methyl(naphthalen-1-ylmethyl)amino]methyl}phenoxy)ethyl]thiophene-2-carboxamide
• 别名: 5-methyl-N-[2-(4-{[methyl(1-naphthylmethyl)amino]methyl}phenoxy)ethyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.544407
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.677394
• LogD (pH = 7.4): 4.243531
• Log P: 5.9057007
• 摩尔折射率: 132.137 cm^3
• 极化性: 51.723274 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: 5.58
• LOG S: -6.3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9