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

• ChemBase ID: 207637
• Molecular Formular: C21H25NO6
• Molecular Mass: 387.4263
• Monoisotopic Mass: 387.16818753
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)NC[C@@H]1CC[C@@H](C(=O)O)CC1)C)C
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)oc(=O)cc2C)C)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C21H25NO6/c1-12-9-19(23)28-18-10-16(7-8-17(12)18)27-13(2)20(24)22-11-14-3-5-15(6-4-14)21(25)26/h7-10,13-15H,3-6,11H2,1-2H3,(H,22,24)(H,25,26)/t13?,14-,15-
• InChIKey: GCWSGQPKIODBTC-NJIVVBIYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-({2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}methyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1r,4r)-4-({2-[(4-methyl-2-oxochromen-7-yl)oxy]propanamido}methyl)cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164263547
• PubChem CID: 3841234

CALCULATED PROPERTIES

• Acid pKa: 4.1866508
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3942642
• LogD (pH = 7.4): -0.3169034
• Log P: 2.7255917
• Molar Refractivity: 101.5761 cm^3
• Polarizability: 39.517086 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds