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

• ChemBase编号: 204962
• 分子式: C25H25NO6
• 平均质量: 435.4691
• 单一同位素质量: 435.16818753
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NC[C@H]1CC[C@H](C(=O)O)CC1)cc2)c1ccccc1
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)cc2c1ccccc1)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C25H25NO6/c27-23(26-14-16-6-8-18(9-7-16)25(29)30)15-31-19-10-11-20-21(17-4-2-1-3-5-17)13-24(28)32-22(20)12-19/h1-5,10-13,16,18H,6-9,14-15H2,(H,26,27)(H,29,30)/t16-,18-
• InChIKey: CSVNPYRZUMFKON-SAABIXHNSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260872
• PubChem CID: 3337153

理论计算性质

• Acid pKa: 4.329892
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.094013
• LogD (pH = 7.4): 0.34960195
• Log P: 3.2906315
• 摩尔折射率: 126.3529 cm^3
• 极化性: 45.38756 Å^3
• 极化表面积: 101.93 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