N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-5-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 579045
• 分子式: C26H28FNO3S
• 平均质量: 453.5688232
• 单一同位素质量: 453.17739298
• SMILES: c1(C(=O)N(Cc2cc(OCCc3c(F)cccc3)ccc2)CC2OCCC2)sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)C(=O)N(Cc1cccc(c1)OCCc1ccccc1F)CC1CCCO1
• InChI: InChI=1S/C26H28FNO3S/c1-19-11-12-25(32-19)26(29)28(18-23-9-5-14-30-23)17-20-6-4-8-22(16-20)31-15-13-21-7-2-3-10-24(21)27/h2-4,6-8,10-12,16,23H,5,9,13-15,17-18H2,1H3
• InChIKey: FVCQIUADWGFFOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-5-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-5-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• 别名: N-{3-[2-(2-fluorophenyl)ethoxy]benzyl}-5-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): 5.9712076
• LogD (pH = 7.4): 5.9712076
• Log P: 5.9712076
• 摩尔折射率: 125.7905 cm^3
• 极化性: 47.735855 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: -6.61
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 9