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

• ChemBase编号: 422673
• 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/c1c(Cl)cccc1)(Cc1cnccc1)Cc1cc(c(OC2CCOC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1COCC1)CN(C(=O)/C=C/c1ccccc1Cl)Cc1cccnc1
• InChI: InChI=1S/C27H27ClN2O4/c1-32-26-15-20(8-10-25(26)34-23-12-14-33-19-23)17-30(18-21-5-4-13-29-16-21)27(31)11-9-22-6-2-3-7-24(22)28/h2-11,13,15-16,23H,12,14,17-19H2,1H3/b11-9+
• InChIKey: ACROLDVEIQVVOB-PKNBQFBNSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 0
• Log P: 3.65
• LOG S: -5.2

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.1254463
• LogD (pH = 7.4): 4.1966887
• Log P: 4.197698
• 摩尔折射率: 133.0851 cm^3
• 极化性: 51.252857 Å^3
• 极化表面积: 60.89 Å^2