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

• ChemBase编号: 685503
• 分子式: C31H29FN2O3
• 平均质量: 496.5719632
• 单一同位素质量: 496.21622102
• SMILES: N(C(=O)/C=C/c1ccc(cc1)OC)(Cc1cc(OCCc2ccc(F)cc2)ccc1)Cc1ccncc1
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)N(Cc1ccncc1)Cc1cccc(c1)OCCc1ccc(cc1)F
• InChI: InChI=1S/C31H29FN2O3/c1-36-29-12-7-24(8-13-29)9-14-31(35)34(22-26-15-18-33-19-16-26)23-27-3-2-4-30(21-27)37-20-17-25-5-10-28(32)11-6-25/h2-16,18-19,21H,17,20,22-23H2,1H3/b14-9+
• InChIKey: ASQFTSNAXNCSOR-NTEUORMPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.7386656
• LogD (pH = 7.4): 5.846644
• Log P: 5.8482633
• 摩尔折射率: 144.2542 cm^3
• 极化性: 54.90179 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.61
• LOG S: -7.17
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 10