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

• ChemBase编号: 416126
• 分子式: C29H24ClFN2O2
• 平均质量: 486.9644632
• 单一同位素质量: 486.15103392
• SMILES: N(C(=O)c1ccc(c2cc(F)ccc2)cc1)(Cc1cnccc1)Cc1ccc(OCC(=C)Cl)cc1
• Canonical SMILES: ClC(=C)COc1ccc(cc1)CN(C(=O)c1ccc(cc1)c1cccc(c1)F)Cc1cccnc1
• InChI: InChI=1S/C29H24ClFN2O2/c1-21(30)20-35-28-13-7-22(8-14-28)18-33(19-23-4-3-15-32-17-23)29(34)25-11-9-24(10-12-25)26-5-2-6-27(31)16-26/h2-17H,1,18-20H2
• InChIKey: FVCTXDUWXORQCQ-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-(3-fluorophenyl)-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: N-({4-[(2-chloroprop-2-en-1-yl)oxy]phenyl}methyl)-4-(3-fluorophenyl)-N-(pyridin-3-ylmethyl)benzamide
• 别名: N-{4-[(2-chloro-2-propen-1-yl)oxy]benzyl}-3'-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: 53.508682 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: -7.64
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 9