(2Z)-N-{[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl}-3-phenylprop-2-enamide

• ChemBase编号: 184718
• 分子式: C23H27NO4
• 平均质量: 381.46478
• 单一同位素质量: 381.19400835
• SMILES: c1(C2(CNC(=O)/C=C\c3ccccc3)CCOCC2)cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C1(CCOCC1)CNC(=O)/C=C\c1ccccc1
• InChI: InChI=1S/C23H27NO4/c1-26-20-10-9-19(16-21(20)27-2)23(12-14-28-15-13-23)17-24-22(25)11-8-18-6-4-3-5-7-18/h3-11,16H,12-15,17H2,1-2H3,(H,24,25)/b11-8-
• InChIKey: XCGVSHQYXKNSMV-FLIBITNWSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-N-{[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl}-3-phenylprop-2-enamide
• IUPAC传统名: (2Z)-N-{[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl}-3-phenylprop-2-enamide

登记号

• PubChem SID: 164240628
• PubChem CID: 1787969

理论计算性质

• Acid pKa: 15.580262
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1709845
• LogD (pH = 7.4): 3.1710677
• Log P: 3.171069
• 摩尔折射率: 110.4918 cm^3
• 极化性: 42.533222 Å^3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds