(2E)-3-(3-fluorophenyl)-N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)prop-2-enamide

• ChemBase编号: 785485
• 分子式: C29H24F2N2O2
• 平均质量: 470.5098664
• 单一同位素质量: 470.18058446
• SMILES: N(C(=O)/C=C/c1cc(F)ccc1)(Cc1ccc(OCc2cc(F)ccc2)cc1)Cc1ccncc1
• Canonical SMILES: Fc1cccc(c1)COc1ccc(cc1)CN(C(=O)/C=C/c1cccc(c1)F)Cc1ccncc1
• InChI: InChI=1S/C29H24F2N2O2/c30-26-5-1-3-22(17-26)9-12-29(34)33(20-24-13-15-32-16-14-24)19-23-7-10-28(11-8-23)35-21-25-4-2-6-27(31)18-25/h1-18H,19-21H2/b12-9+
• InChIKey: UJEFVCLTIRYDEH-FMIVXFBMSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(3-fluorophenyl)-N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
• IUPAC传统名: (2E)-3-(3-fluorophenyl)-N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
• 别名: (2E)-N-{4-[(3-fluorobenzyl)oxy]benzyl}-3-(3-fluorophenyl)-N-(4-pyridinylmethyl)acrylamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.7503777
• LogD (pH = 7.4): 5.858356
• Log P: 5.8599753
• 摩尔折射率: 133.2524 cm^3
• 极化性: 50.26492 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: 5.51
• LOG S: -7.42
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 9