4-({2-[(3-ethyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}methyl)cyclohexane-1-carboxylic acid

• ChemBase编号: 207901
• 分子式: C22H27NO6
• 平均质量: 401.45288
• 单一同位素质量: 401.18383759
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)NC[C@H]1CCC(C(=O)O)CC1)cc2)C)CC
• Canonical SMILES: CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)NC[C@@H]1CCC(CC1)C(=O)O
• InChI: InChI=1S/C22H27NO6/c1-3-17-13(2)18-9-8-16(10-19(18)29-22(17)27)28-12-20(24)23-11-14-4-6-15(7-5-14)21(25)26/h8-10,14-15H,3-7,11-12H2,1-2H3,(H,23,24)(H,25,26)/t14-,15?
• InChIKey: SEGTZRRVJWOQKQ-DYKSRFSFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263811
• PubChem CID: 1781762

理论计算性质

• Acid pKa: 4.329892
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8003283
• LogD (pH = 7.4): 0.05591714
• Log P: 2.9969466
• 摩尔折射率: 106.0403 cm^3
• 极化性: 41.35006 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