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

• ChemBase编号: 206034
• 分子式: C23H29NO6
• 平均质量: 415.47946
• 单一同位素质量: 415.19948765
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)NC[C@H]1CC[C@H](C(=O)O)CC1)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OCC(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O)cc(c2)C
• InChI: InChI=1S/C23H29NO6/c1-3-4-17-11-21(26)30-19-10-14(2)9-18(22(17)19)29-13-20(25)24-12-15-5-7-16(8-6-15)23(27)28/h9-11,15-16H,3-8,12-13H2,1-2H3,(H,24,25)(H,27,28)/t15-,16-
• InChIKey: HHKTXOYKEWXTQP-WKILWMFISA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261944
• PubChem CID: 1806540

理论计算性质

• Acid pKa: 4.329892
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3627677
• LogD (pH = 7.4): 0.6183567
• Log P: 3.5593863
• 摩尔折射率: 111.3254 cm^3
• 极化性: 43.111584 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