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

• ChemBase编号: 468655
• 分子式: C29H24ClFN2O2
• 平均质量: 486.9644632
• 单一同位素质量: 486.15103392
• SMILES: N(C(=O)c1ccc(c2ccc(cc2)F)cc1)(Cc1cnccc1)Cc1ccc(OCC(=C)Cl)cc1
• Canonical SMILES: ClC(=C)COc1ccc(cc1)CN(C(=O)c1ccc(cc1)c1ccc(cc1)F)Cc1cccnc1
• InChI: InChI=1S/C29H24ClFN2O2/c1-21(30)20-35-28-14-4-22(5-15-28)18-33(19-23-3-2-16-32-17-23)29(34)26-8-6-24(7-9-26)25-10-12-27(31)13-11-25/h2-17H,1,18-20H2
• InChIKey: YOWOFWBERVGPCG-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)-4-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: N-({4-[(2-chloroprop-2-en-1-yl)oxy]phenyl}methyl)-4-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)benzamide
• 别名: N-{4-[(2-chloro-2-propen-1-yl)oxy]benzyl}-4'-fluoro-N-(3-pyridinylmethyl)-4-biphenylcarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.0305295
• LogD (pH = 7.4): 6.101772
• Log P: 6.102781
• 摩尔折射率: 137.6928 cm^3
• 极化性: 53.506195 Å^3
• 极化表面积: 42.43 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: 5.78
• LOG S: -7.65
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 9