(1r,4r)-4-({2-[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamido}methyl)cyclohexane-1-carboxylic acid

• ChemBase编号: 205094
• 分子式: C22H27NO6
• 平均质量: 401.45288
• 单一同位素质量: 401.18383759
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NC[C@@H]1CC[C@@H](C(=O)O)CC1)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OCC(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C22H27NO6/c1-2-3-16-10-21(25)29-19-11-17(8-9-18(16)19)28-13-20(24)23-12-14-4-6-15(7-5-14)22(26)27/h8-11,14-15H,2-7,12-13H2,1H3,(H,23,24)(H,26,27)/t14-,15-
• InChIKey: HVHOUBUTSQGNJT-SHTZXODSSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-({2-[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamido}methyl)cyclohexane-1-carboxylic acid
• IUPAC传统名: (1r,4r)-4-({2-[(2-oxo-4-propylchromen-7-yl)oxy]acetamido}methyl)cyclohexane-1-carboxylic acid

登记号

• PubChem SID: 164261004
• PubChem CID: 1771894

理论计算性质

• Acid pKa: 4.329892
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8493464
• LogD (pH = 7.4): 0.10493532
• Log P: 3.0459647
• 摩尔折射率: 106.2842 cm^3
• 极化性: 41.3502 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 8
• 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