2-fluoro-N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 392577
• 分子式: C27H27F2NO3
• 平均质量: 451.5049864
• 单一同位素质量: 451.19590017
• SMILES: C(=O)(c1c(F)cccc1)N(Cc1cc(OCCc2c(F)cccc2)ccc1)CC1OCCC1
• Canonical SMILES: Fc1ccccc1CCOc1cccc(c1)CN(C(=O)c1ccccc1F)CC1CCCO1
• InChI: InChI=1S/C27H27F2NO3/c28-25-12-3-1-8-21(25)14-16-33-22-9-5-7-20(17-22)18-30(19-23-10-6-15-32-23)27(31)24-11-2-4-13-26(24)29/h1-5,7-9,11-13,17,23H,6,10,14-16,18-19H2
• InChIKey: GIKSCPALBPWSEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 2-fluoro-N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)benzamide
• 别名: 2-fluoro-N-{3-[2-(2-fluorophenyl)ethoxy]benzyl}-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.555167
• LogD (pH = 7.4): 5.555167
• Log P: 5.555167
• 摩尔折射率: 124.0607 cm^3
• 极化性: 46.965714 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: 5.9
• LOG S: -6.54
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 9