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

• ChemBase编号: 394648
• 分子式: C27H25FN2O2S
• 平均质量: 460.5630032
• 单一同位素质量: 460.16207727
• SMILES: C(=O)(N(Cc1cc(OCCc2ccc(F)cc2)ccc1)Cc1ccncc1)Cc1cscc1
• Canonical SMILES: Fc1ccc(cc1)CCOc1cccc(c1)CN(C(=O)Cc1cscc1)Cc1ccncc1
• InChI: InChI=1S/C27H25FN2O2S/c28-25-6-4-21(5-7-25)10-14-32-26-3-1-2-23(16-26)19-30(18-22-8-12-29-13-9-22)27(31)17-24-11-15-33-20-24/h1-9,11-13,15-16,20H,10,14,17-19H2
• InChIKey: BLLVFUJRZDWTHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.1516843
• LogD (pH = 7.4): 5.259665
• Log P: 5.2612844
• 摩尔折射率: 129.2025 cm^3
• 极化性: 49.358612 Å^3
• 极化表面积: 42.43 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: 4.41
• LOG S: -6.62
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 10