(1r,4r)-4-({2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}methyl)cyclohexane-1-carboxylic acid

• ChemBase编号: 204399
• 分子式: C22H27NO6
• 平均质量: 401.45288
• 单一同位素质量: 401.18383759
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OCC(=O)NC[C@H]1CC[C@H](C(=O)O)CC1)C)C
• Canonical SMILES: O=C(COc1cc(C)cc2c1c(C)c(c(=O)o2)C)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C22H27NO6/c1-12-8-17(20-13(2)14(3)22(27)29-18(20)9-12)28-11-19(24)23-10-15-4-6-16(7-5-15)21(25)26/h8-9,15-16H,4-7,10-11H2,1-3H3,(H,23,24)(H,25,26)/t15-,16-
• InChIKey: XSZBMKCCHHTLGD-WKILWMFISA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-({2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}methyl)cyclohexane-1-carboxylic acid
• IUPAC传统名: (1r,4r)-4-({2-[(3,4,7-trimethyl-2-oxochromen-5-yl)oxy]acetamido}methyl)cyclohexane-1-carboxylic acid

登记号

• PubChem SID: 164260309
• PubChem CID: 1768614

理论计算性质

• Acid pKa: 4.329892
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8691809
• LogD (pH = 7.4): 0.124769874
• Log P: 3.0657995
• 摩尔折射率: 106.4805 cm^3
• 极化性: 41.277596 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 6
• 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