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

• ChemBase编号: 206454
• 分子式: C22H26ClNO6
• 平均质量: 435.89794
• 单一同位素质量: 435.14486524
• SMILES: c12c(c(cc(=O)o1)CCC)cc(c(c2)OCC(=O)NC[C@@H]1CC[C@@H](C(=O)O)CC1)Cl
• Canonical SMILES: CCCc1cc(=O)oc2c1cc(Cl)c(c2)OCC(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C22H26ClNO6/c1-2-3-15-8-21(26)30-18-10-19(17(23)9-16(15)18)29-12-20(25)24-11-13-4-6-14(7-5-13)22(27)28/h8-10,13-14H,2-7,11-12H2,1H3,(H,24,25)(H,27,28)/t13-,14-
• InChIKey: ANRNHWFSFUVGGK-HDJSIYSDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262364
• PubChem CID: 1775613

理论计算性质

• Acid pKa: 4.329892
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.453391
• LogD (pH = 7.4): 0.70897996
• Log P: 3.6500094
• 摩尔折射率: 111.089 cm^3
• 极化性: 43.28258 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 8
• 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