N-({4-[(2-chloroprop-2-en-1-yl)oxy]phenyl}methyl)-2-fluoro-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 403872
• 分子式: C23H20ClFN2O2
• 平均质量: 410.8685032
• 单一同位素质量: 410.11973379
• SMILES: C(=O)(c1c(F)cccc1)N(Cc1cnccc1)Cc1ccc(OCC(=C)Cl)cc1
• Canonical SMILES: ClC(=C)COc1ccc(cc1)CN(C(=O)c1ccccc1F)Cc1cccnc1
• InChI: InChI=1S/C23H20ClFN2O2/c1-17(24)16-29-20-10-8-18(9-11-20)14-27(15-19-5-4-12-26-13-19)23(28)21-6-2-3-7-22(21)25/h2-13H,1,14-16H2
• InChIKey: ZIRBQQLUBZMERR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[(2-chloroprop-2-en-1-yl)oxy]phenyl}methyl)-2-fluoro-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: N-({4-[(2-chloroprop-2-en-1-yl)oxy]phenyl}methyl)-2-fluoro-N-(pyridin-3-ylmethyl)benzamide
• 别名: N-{4-[(2-chloro-2-propen-1-yl)oxy]benzyl}-2-fluoro-N-(3-pyridinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.383304
• LogD (pH = 7.4): 4.4545465
• Log P: 4.4555554
• 摩尔折射率: 112.5566 cm^3
• 极化性: 42.57685 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.96
• LOG S: -5.53
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8