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

• ChemBase编号: 183031
• 分子式: C24H29NO4
• 平均质量: 395.49136
• 单一同位素质量: 395.20965841
• SMILES: C(=C(\c1ccccc1)/C)\C(=O)NCC1(c2cc(c(cc2)OC)OC)CCOCC1
• Canonical SMILES: COc1cc(ccc1OC)C1(CCOCC1)CNC(=O)/C=C(\c1ccccc1)/C
• InChI: InChI=1S/C24H29NO4/c1-18(19-7-5-4-6-8-19)15-23(26)25-17-24(11-13-29-14-12-24)20-9-10-21(27-2)22(16-20)28-3/h4-10,15-16H,11-14,17H2,1-3H3,(H,25,26)/b18-15-
• InChIKey: LRWPDBRMEHCULC-SDXDJHTJSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164238941
• PubChem CID: 7075909

理论计算性质

• Acid pKa: 15.604408
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4703183
• LogD (pH = 7.4): 3.4704616
• Log P: 3.4704635
• 摩尔折射率: 114.7738 cm^3
• 极化性: 44.374992 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