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

• ChemBase编号: 205129
• 分子式: C23H29NO6
• 平均质量: 415.47946
• 单一同位素质量: 415.19948765
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OC(C(=O)NC[C@@H]1CC[C@@H](C(=O)O)CC1)C)C)C
• Canonical SMILES: Cc1cc(OC(C(=O)NC[C@@H]2CC[C@H](CC2)C(=O)O)C)c2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C23H29NO6/c1-12-9-18(20-13(2)14(3)23(28)30-19(20)10-12)29-15(4)21(25)24-11-16-5-7-17(8-6-16)22(26)27/h9-10,15-17H,5-8,11H2,1-4H3,(H,24,25)(H,26,27)/t15?,16-,17-
• InChIKey: QPVOVGVGTKDJHA-ATBAIXNZSA-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]propanamido}methyl)cyclohexane-1-carboxylic acid
• IUPAC传统名: (1r,4r)-4-({2-[(3,4,7-trimethyl-2-oxochromen-5-yl)oxy]propanamido}methyl)cyclohexane-1-carboxylic acid

登记号

• PubChem SID: 164261039
• PubChem CID: 3587812

理论计算性质

• Acid pKa: 4.1866508
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3032362
• LogD (pH = 7.4): 0.5920685
• Log P: 3.6345637
• 摩尔折射率: 110.9744 cm^3
• 极化性: 43.11133 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