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

• ChemBase编号: 616026
• 分子式: C26H28FNO3S
• 平均质量: 453.5688232
• 单一同位素质量: 453.17739298
• SMILES: C(=O)(N(Cc1cc(OCCc2cscc2)ccc1)CC1OCCC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CC(=O)N(Cc1cccc(c1)OCCc1cscc1)CC1CCCO1
• InChI: InChI=1S/C26H28FNO3S/c27-23-8-6-20(7-9-23)16-26(29)28(18-25-5-2-12-30-25)17-22-3-1-4-24(15-22)31-13-10-21-11-14-32-19-21/h1,3-4,6-9,11,14-15,19,25H,2,5,10,12-13,16-18H2
• InChIKey: BECNGMJSTHULJR-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-3-yl)ethoxy]phenyl}methyl)acetamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)acetamide
• 别名: 2-(4-fluorophenyl)-N-(tetrahydro-2-furanylmethyl)-N-{3-[2-(3-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): 5.173073
• LogD (pH = 7.4): 5.173073
• Log P: 5.173073
• 摩尔折射率: 125.0015 cm^3
• 极化性: 48.00243 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: -6.49
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 10