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

• ChemBase编号: 205380
• 分子式: C21H24ClNO6
• 平均质量: 421.87136
• 单一同位素质量: 421.12921517
• SMILES: c1(c2c(oc(=O)c1C)cc(c(c2)Cl)OCC(=O)NC[C@H]1CC[C@H](C(=O)O)CC1)C
• Canonical SMILES: O=C(COc1cc2oc(=O)c(c(c2cc1Cl)C)C)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C21H24ClNO6/c1-11-12(2)21(27)29-17-8-18(16(22)7-15(11)17)28-10-19(24)23-9-13-3-5-14(6-4-13)20(25)26/h7-8,13-14H,3-6,9-10H2,1-2H3,(H,23,24)(H,25,26)/t13-,14-
• InChIKey: TYLFKCCYMUAHSL-HDJSIYSDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261290
• PubChem CID: 1772922

理论计算性质

• Acid pKa: 4.329892
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9598042
• LogD (pH = 7.4): 0.2153931
• Log P: 3.1564226
• 摩尔折射率: 106.2441 cm^3
• 极化性: 41.453518 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