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

• ChemBase编号: 402326
• 分子式: C28H30N2O4
• 平均质量: 458.5488
• 单一同位素质量: 458.22055745
• SMILES: N(C(=O)/C=C/c1ccc(cc1)OC)(Cc1cnccc1)Cc1ccc(OCC2OCCC2)cc1
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)N(Cc1cccnc1)Cc1ccc(cc1)OCC1CCCO1
• InChI: InChI=1S/C28H30N2O4/c1-32-25-11-6-22(7-12-25)10-15-28(31)30(20-24-4-2-16-29-18-24)19-23-8-13-26(14-9-23)34-21-27-5-3-17-33-27/h2,4,6-16,18,27H,3,5,17,19-21H2,1H3/b15-10+
• InChIKey: HJEWHVPRVNRLJM-XNTDXEJSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.038764
• LogD (pH = 7.4): 4.110007
• Log P: 4.1110163
• 摩尔折射率: 132.9249 cm^3
• 极化性: 51.22483 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.74
• LOG S: -5.07
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 9