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

• ChemBase ID: 201021
• Molecular Formular: C21H25NO6
• Molecular Mass: 387.4263
• Monoisotopic Mass: 387.16818753
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)NCC1CC[C@H](C(=O)O)CC1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)ccc(c2)O)NCC1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C21H25NO6/c1-12-16-7-6-15(23)10-18(16)28-21(27)17(12)8-9-19(24)22-11-13-2-4-14(5-3-13)20(25)26/h6-7,10,13-14,23H,2-5,8-9,11H2,1H3,(H,22,24)(H,25,26)/t13?,14-
• InChIKey: YGSACYKGVCBPLQ-XPIONCDUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]methyl}cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-{[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanamido]methyl}cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164256931
• PubChem CID: 5910867

CALCULATED PROPERTIES

• Acid pKa: 4.4164195
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.378819
• LogD (pH = 7.4): -0.52912974
• Log P: 2.4973962
• Molar Refractivity: 101.7398 cm^3
• Polarizability: 39.44828 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds