2-[1-({2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetamido}methyl)cyclohexyl]acetic acid

• ChemBase编号: 217681
• 分子式: C22H29NO7
• 平均质量: 419.46816
• 单一同位素质量: 419.19440227
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)NCC1(CC(=O)O)CCCCC1)(C)C
• Canonical SMILES: O=C(NCC1(CCCCC1)CC(=O)O)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C22H29NO7/c1-21(2)10-16(25)20-15(24)8-14(9-17(20)30-21)29-12-18(26)23-13-22(11-19(27)28)6-4-3-5-7-22/h8-9,24H,3-7,10-13H2,1-2H3,(H,23,26)(H,27,28)
• InChIKey: UQOVIMOWIFBSSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-({2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetamido}methyl)cyclohexyl]acetic acid
• IUPAC传统名: [1-({2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]acetamido}methyl)cyclohexyl]acetic acid

登记号

• PubChem SID: 164273591
• PubChem CID: 16407679

理论计算性质

• Acid pKa: 4.1053224
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.3001251
• LogD (pH = 7.4): -0.38821447
• Log P: 2.7088068
• 摩尔折射率: 107.7784 cm^3
• 极化性: 42.161118 Å^3
• 极化表面积: 122.16 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