(1r,4r)-4-{[2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]methyl}cyclohexane-1-carboxylic acid

• ChemBase编号: 207406
• 分子式: C21H24ClNO6
• 平均质量: 421.87136
• 单一同位素质量: 421.12921517
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)OC)C)CC(=O)NC[C@H]1CC[C@H](C(=O)O)CC1
• Canonical SMILES: COc1cc2oc(=O)c(c(c2cc1Cl)C)CC(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C21H24ClNO6/c1-11-14-7-16(22)18(28-2)9-17(14)29-21(27)15(11)8-19(24)23-10-12-3-5-13(6-4-12)20(25)26/h7,9,12-13H,3-6,8,10H2,1-2H3,(H,23,24)(H,25,26)/t12-,13-
• InChIKey: XBJJVDDFZCNLAZ-JOCQHMNTSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-{[2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]methyl}cyclohexane-1-carboxylic acid
• IUPAC传统名: (1r,4r)-4-{[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetamido]methyl}cyclohexane-1-carboxylic acid

登记号

• PubChem SID: 164263316
• PubChem CID: 1779684

理论计算性质

• Acid pKa: 4.4689426
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7344248
• LogD (pH = 7.4): -0.031158268
• Log P: 2.8027663
• 摩尔折射率: 106.4259 cm^3
• 极化性: 41.45358 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