(2Z)-2-{[4-(2-methylpropoxy)phenyl]formamido}-3-[4-(propan-2-yloxy)phenyl]prop-2-enoic acid

• ChemBase编号: 184208
• 分子式: C23H27NO5
• 平均质量: 397.46418
• 单一同位素质量: 397.18892297
• SMILES: C(=C\c1ccc(OC(C)C)cc1)(\NC(=O)c1ccc(OCC(C)C)cc1)/C(=O)O
• Canonical SMILES: CC(COc1ccc(cc1)C(=O)N/C(=C\c1ccc(cc1)OC(C)C)/C(=O)O)C
• InChI: InChI=1S/C23H27NO5/c1-15(2)14-28-19-11-7-18(8-12-19)22(25)24-21(23(26)27)13-17-5-9-20(10-6-17)29-16(3)4/h5-13,15-16H,14H2,1-4H3,(H,24,25)(H,26,27)/b21-13-
• InChIKey: HQAAPASTIVVWGQ-BKUYFWCQSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-{[4-(2-methylpropoxy)phenyl]formamido}-3-[4-(propan-2-yloxy)phenyl]prop-2-enoic acid
• IUPAC传统名: (2Z)-3-(4-isopropoxyphenyl)-2-{[4-(2-methylpropoxy)phenyl]formamido}prop-2-enoic acid

登记号

• PubChem SID: 164240118
• PubChem CID: 16395915

理论计算性质

• Acid pKa: 3.1787555
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0583887
• LogD (pH = 7.4): 0.90650684
• Log P: 4.3556123
• 摩尔折射率: 112.6371 cm^3
• 极化性: 42.862564 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds