(2E)-N-{[4-(but-2-yn-1-yloxy)phenyl]methyl}-3-(3-fluorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide

• ChemBase编号: 843270
• 分子式: C26H23FN2O2
• 平均质量: 414.4714232
• 单一同位素质量: 414.17435621
• SMILES: N(C(=O)/C=C/c1cc(F)ccc1)(Cc1cnccc1)Cc1ccc(cc1)OCC#CC
• Canonical SMILES: CC#CCOc1ccc(cc1)CN(C(=O)/C=C/c1cccc(c1)F)Cc1cccnc1
• InChI: InChI=1S/C26H23FN2O2/c1-2-3-16-31-25-12-9-22(10-13-25)19-29(20-23-7-5-15-28-18-23)26(30)14-11-21-6-4-8-24(27)17-21/h4-15,17-18H,16,19-20H2,1H3/b14-11+
• InChIKey: CJCVYDFOFGMMFS-SDNWHVSQSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-{[4-(but-2-yn-1-yloxy)phenyl]methyl}-3-(3-fluorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
• IUPAC传统名: (2E)-N-{[4-(but-2-yn-1-yloxy)phenyl]methyl}-3-(3-fluorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
• 别名: (2E)-N-[4-(2-butyn-1-yloxy)benzyl]-3-(3-fluorophenyl)-N-(3-pyridinylmethyl)acrylamide

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.73
• LOG S: -6.21
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 9

JChem

• 质子供体: 0
• LogD (pH = 5.5): 4.9850616
• LogD (pH = 7.4): 5.056304
• Log P: 5.0573134
• 摩尔折射率: 121.5044 cm^3
• 极化性: 45.452076 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
• 质子受体: 3