N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)-2-(1H-pyrazol-1-yl)acetamide

• ChemBase编号: 727262
• 分子式: C25H28FN3O3
• 平均质量: 437.5065232
• 单一同位素质量: 437.21146999
• SMILES: C(=O)(N(Cc1cc(OCCc2c(F)cccc2)ccc1)CC1OCCC1)Cn1nccc1
• Canonical SMILES: O=C(N(Cc1cccc(c1)OCCc1ccccc1F)CC1CCCO1)Cn1cccn1
• InChI: InChI=1S/C25H28FN3O3/c26-24-10-2-1-7-21(24)11-15-32-22-8-3-6-20(16-22)17-28(18-23-9-4-14-31-23)25(30)19-29-13-5-12-27-29/h1-3,5-8,10,12-13,16,23H,4,9,11,14-15,17-19H2
• InChIKey: RKMCVXABMYVDQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)-2-(1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)-2-(pyrazol-1-yl)acetamide
• 别名: N-{3-[2-(2-fluorophenyl)ethoxy]benzyl}-2-(1H-pyrazol-1-yl)-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6606135
• LogD (pH = 7.4): 3.6607244
• Log P: 3.6607258
• 摩尔折射率: 131.5761 cm^3
• 极化性: 46.173717 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.56
• LOG S: -5.19
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 10