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

• ChemBase编号: 205052
• 分子式: C20H22ClNO6
• 平均质量: 407.84478
• 单一同位素质量: 407.11356511
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)O)C)CC(=O)NC[C@H]1CC[C@H](C(=O)O)CC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc(c(c2)O)Cl)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C20H22ClNO6/c1-10-13-6-15(21)16(23)8-17(13)28-20(27)14(10)7-18(24)22-9-11-2-4-12(5-3-11)19(25)26/h6,8,11-12,23H,2-5,7,9H2,1H3,(H,22,24)(H,25,26)/t11-,12-
• InChIKey: RQVGNTTVCVTBNI-HAQNSBGRSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260962
• PubChem CID: 5928418

理论计算性质

• Acid pKa: 4.4611845
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.512302
• LogD (pH = 7.4): -1.3439605
• Log P: 2.6568723
• 摩尔折射率: 101.9436 cm^3
• 极化性: 39.557335 Å^3
• 极化表面积: 112.93 Å^2
• 可自由旋转的化学键: 5
• 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