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

• ChemBase编号: 390370
• 分子式: C27H27ClN2O4
• 平均质量: 478.96728
• 单一同位素质量: 478.16593503
• SMILES: N(C(=O)/C=C/c1cc(c(cc1)OC)OC)(Cc1cnccc1)Cc1ccc(OCC(=C)Cl)cc1
• Canonical SMILES: COc1cc(/C=C/C(=O)N(Cc2ccc(cc2)OCC(=C)Cl)Cc2cccnc2)ccc1OC
• InChI: InChI=1S/C27H27ClN2O4/c1-20(28)19-34-24-10-6-22(7-11-24)17-30(18-23-5-4-14-29-16-23)27(31)13-9-21-8-12-25(32-2)26(15-21)33-3/h4-16H,1,17-19H2,2-3H3/b13-9+
• InChIKey: ZEZKXUWKCSTTEF-UKTHLTGXSA-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-(3,4-dimethoxyphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
• IUPAC传统名: (2E)-N-({4-[(2-chloroprop-2-en-1-yl)oxy]phenyl}methyl)-3-(3,4-dimethoxyphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
• 别名: (2E)-N-{4-[(2-chloro-2-propen-1-yl)oxy]benzyl}-3-(3,4-dimethoxyphenyl)-N-(3-pyridinylmethyl)acrylamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.4305167
• LogD (pH = 7.4): 4.5017595
• Log P: 4.5027685
• 摩尔折射率: 135.0123 cm^3
• 极化性: 51.679928 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.49
• LOG S: -5.75
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 9