2-(1-{[3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]methyl}cyclohexyl)acetic acid

• ChemBase编号: 218356
• 分子式: C22H27NO6
• 平均质量: 401.45288
• 单一同位素质量: 401.18383759
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)NCC1(CC(=O)O)CCCCC1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)ccc(c2)O)NCC1(CCCCC1)CC(=O)O
• InChI: InChI=1S/C22H27NO6/c1-14-16-6-5-15(24)11-18(16)29-21(28)17(14)7-8-19(25)23-13-22(12-20(26)27)9-3-2-4-10-22/h5-6,11,24H,2-4,7-10,12-13H2,1H3,(H,23,25)(H,26,27)
• InChIKey: PKWHGBVVIKOJJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]methyl}cyclohexyl)acetic acid
• IUPAC传统名: (1-{[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanamido]methyl}cyclohexyl)acetic acid

登记号

• PubChem SID: 164274266
• PubChem CID: 16408325

理论计算性质

• Acid pKa: 4.571441
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.7990469
• LogD (pH = 7.4): -0.124530144
• Log P: 2.7769794
• 摩尔折射率: 106.1644 cm^3
• 极化性: 41.28115 Å^3
• 极化表面积: 112.93 Å^2
• 可自由旋转的化学键: 7
• 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