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

• ChemBase编号: 204985
• 分子式: C23H29NO6
• 平均质量: 415.47946
• 单一同位素质量: 415.19948765
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OC(C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O)C
• InChI: InChI=1S/C23H29NO6/c1-3-4-17-11-21(25)30-20-12-18(9-10-19(17)20)29-14(2)22(26)24-13-15-5-7-16(8-6-15)23(27)28/h9-12,14-16H,3-8,13H2,1-2H3,(H,24,26)(H,27,28)/t14?,15-,16-
• InChIKey: CKVHTTDFJBGBCN-KURUOMIPSA-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]propanamido}methyl)cyclohexane-1-carboxylic acid
• IUPAC传统名: (1r,4r)-4-({2-[(2-oxo-4-propylchromen-7-yl)oxy]propanamido}methyl)cyclohexane-1-carboxylic acid

登记号

• PubChem SID: 164260895
• PubChem CID: 3716323

理论计算性质

• Acid pKa: 4.1866508
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2834015
• LogD (pH = 7.4): 0.5722339
• Log P: 3.6147292
• 摩尔折射率: 110.7781 cm^3
• 极化性: 43.184174 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