(1r,4r)-4-({2-[(8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]propanamido}methyl)cyclohexane-1-carboxylic acid

• ChemBase编号: 205128
• 分子式: C27H29NO6
• 平均质量: 463.52226
• 单一同位素质量: 463.19948765
• SMILES: c12c(c(cc(=O)o2)c2ccccc2)ccc(c1C)OC(C(=O)NC[C@@H]1CC[C@@H](C(=O)O)CC1)C
• Canonical SMILES: CC(C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O)Oc1ccc2c(c1C)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C27H29NO6/c1-16-23(33-17(2)26(30)28-15-18-8-10-20(11-9-18)27(31)32)13-12-21-22(14-24(29)34-25(16)21)19-6-4-3-5-7-19/h3-7,12-14,17-18,20H,8-11,15H2,1-2H3,(H,28,30)(H,31,32)/t17?,18-,20-
• InChIKey: HVDQBOGXNAWROE-FNNPTEEZSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-({2-[(8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]propanamido}methyl)cyclohexane-1-carboxylic acid
• IUPAC传统名: (1r,4r)-4-({2-[(8-methyl-2-oxo-4-phenylchromen-7-yl)oxy]propanamido}methyl)cyclohexane-1-carboxylic acid

登记号

• PubChem SID: 164261038
• PubChem CID: 3611474

理论计算性质

• Acid pKa: 4.1866508
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0414896
• LogD (pH = 7.4): 1.3303219
• Log P: 4.372817
• 摩尔折射率: 135.888 cm^3
• 极化性: 48.988106 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