N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-3-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 717539
• 分子式: C26H28FNO3S
• 平均质量: 453.5688232
• 单一同位素质量: 453.17739298
• SMILES: C(=O)(c1c(ccs1)C)N(Cc1cc(OCCc2c(F)cccc2)ccc1)CC1OCCC1
• Canonical SMILES: Fc1ccccc1CCOc1cccc(c1)CN(C(=O)c1sccc1C)CC1CCCO1
• InChI: InChI=1S/C26H28FNO3S/c1-19-12-15-32-25(19)26(29)28(18-23-9-5-13-30-23)17-20-6-4-8-22(16-20)31-14-11-21-7-2-3-10-24(21)27/h2-4,6-8,10,12,15-16,23H,5,9,11,13-14,17-18H2,1H3
• InChIKey: PELZELCNTORHNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-3-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-3-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• 别名: N-{3-[2-(2-fluorophenyl)ethoxy]benzyl}-3-methyl-N-(tetrahydro-2-furanylmethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.838768
• LogD (pH = 7.4): 5.838768
• Log P: 5.838768
• 摩尔折射率: 125.7754 cm^3
• 极化性: 47.732174 Å^3
• 极化表面积: 38.77 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: 0
• Log P: 5.96
• LOG S: -6.48
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 9