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

• ChemBase编号: 206900
• 分子式: C19H21NO6
• 平均质量: 359.37314
• 单一同位素质量: 359.1368874
• SMILES: o1c2c(ccc1=O)ccc(c2)OCC(=O)NC[C@H]1CC[C@H](C(=O)O)CC1
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)cc2)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C19H21NO6/c21-17(20-10-12-1-3-14(4-2-12)19(23)24)11-25-15-7-5-13-6-8-18(22)26-16(13)9-15/h5-9,12,14H,1-4,10-11H2,(H,20,21)(H,23,24)/t12-,14-
• InChIKey: YHVHPRMGHULEPG-MQMHXKEQSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262810
• PubChem CID: 1777523

理论计算性质

• Acid pKa: 4.329892
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.66081446
• LogD (pH = 7.4): -1.0835966
• Log P: 1.8574328
• 摩尔折射率: 92.8002 cm^3
• 极化性: 35.8553 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