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

• ChemBase编号: 559381
• 分子式: C25H22ClFN2O2
• 平均质量: 436.9057832
• 单一同位素质量: 436.13538385
• SMILES: N(C(=O)/C=C/c1cc(F)ccc1)(Cc1ncccc1)Cc1ccc(OCC(=C)Cl)cc1
• Canonical SMILES: ClC(=C)COc1ccc(cc1)CN(C(=O)/C=C/c1cccc(c1)F)Cc1ccccn1
• InChI: InChI=1S/C25H22ClFN2O2/c1-19(26)18-31-24-11-8-21(9-12-24)16-29(17-23-7-2-3-14-28-23)25(30)13-10-20-5-4-6-22(27)15-20/h2-15H,1,16-18H2/b13-10+
• InChIKey: NLBMFAFSLZCRQO-JLHYYAGUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.024625
• LogD (pH = 7.4): 5.042058
• Log P: 5.042285
• 摩尔折射率: 121.7801 cm^3
• 极化性: 46.296997 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: 4.97
• LOG S: -6.69
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 9