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

• ChemBase编号: 334113
• 分子式: C24H20ClF3N2O2
• 平均质量: 460.8760096
• 单一同位素质量: 460.11654023
• SMILES: N(C(=O)c1ccc(C(F)(F)F)cc1)(Cc1cnccc1)Cc1ccc(OCC(=C)Cl)cc1
• Canonical SMILES: ClC(=C)COc1ccc(cc1)CN(C(=O)c1ccc(cc1)C(F)(F)F)Cc1cccnc1
• InChI: InChI=1S/C24H20ClF3N2O2/c1-17(25)16-32-22-10-4-18(5-11-22)14-30(15-19-3-2-12-29-13-19)23(31)20-6-8-21(9-7-20)24(26,27)28/h2-13H,1,14-16H2
• InChIKey: ASHRMFIJAWLVNB-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)-N-(pyridin-3-ylmethyl)-4-(trifluoromethyl)benzamide
• IUPAC传统名: N-({4-[(2-chloroprop-2-en-1-yl)oxy]phenyl}methyl)-N-(pyridin-3-ylmethyl)-4-(trifluoromethyl)benzamide
• 别名: N-{4-[(2-chloro-2-propen-1-yl)oxy]benzyl}-N-(3-pyridinylmethyl)-4-(trifluoromethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.1184506
• LogD (pH = 7.4): 5.189693
• Log P: 5.190702
• 摩尔折射率: 118.3139 cm^3
• 极化性: 43.939835 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: 4.75
• LOG S: -6.78
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8