2-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)acetamide

• ChemBase编号: 495264
• 分子式: C26H28FNO3S
• 平均质量: 453.5688232
• 单一同位素质量: 453.17739298
• SMILES: C(=O)(N(Cc1cc(OCCc2sccc2)ccc1)CC1OCCC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CC(=O)N(Cc1cccc(c1)OCCc1cccs1)CC1CCCO1
• InChI: InChI=1S/C26H28FNO3S/c27-22-10-8-20(9-11-22)17-26(29)28(19-24-6-2-13-30-24)18-21-4-1-5-23(16-21)31-14-12-25-7-3-15-32-25/h1,3-5,7-11,15-16,24H,2,6,12-14,17-19H2
• InChIKey: YTVCOTJGENCYIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)acetamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)acetamide
• 别名: 2-(4-fluorophenyl)-N-(tetrahydro-2-furanylmethyl)-N-{3-[2-(2-thienyl)ethoxy]benzyl}acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.305512
• LogD (pH = 7.4): 5.305512
• Log P: 5.305512
• 摩尔折射率: 124.896 cm^3
• 极化性: 48.00556 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.25
• LOG S: -6.52
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 10