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

• ChemBase编号: 546103
• 分子式: C32H31FN2O4
• 平均质量: 526.5979432
• 单一同位素质量: 526.2267857
• SMILES: N(C(=O)/C=C/c1cc(c(cc1)OC)OC)(Cc1cc(OCCc2ccc(F)cc2)ccc1)Cc1ccncc1
• Canonical SMILES: COc1cc(/C=C/C(=O)N(Cc2ccncc2)Cc2cccc(c2)OCCc2ccc(cc2)F)ccc1OC
• InChI: InChI=1S/C32H31FN2O4/c1-37-30-12-8-25(21-31(30)38-2)9-13-32(36)35(22-26-14-17-34-18-15-26)23-27-4-3-5-29(20-27)39-19-16-24-6-10-28(33)11-7-24/h3-15,17-18,20-21H,16,19,22-23H2,1-2H3/b13-9+
• InChIKey: QAITVLNPADNCQX-UKTHLTGXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.5809946
• LogD (pH = 7.4): 5.6889725
• Log P: 5.690592
• 摩尔折射率: 150.7174 cm^3
• 极化性: 57.418564 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.35
• LOG S: -7.05
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 10