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

• ChemBase ID: 204401
• Molecular Formular: C22H27NO6
• Molecular Mass: 401.45288
• Monoisotopic Mass: 401.18383759
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(C(=O)NC[C@@H]1CC[C@@H](C(=O)O)CC1)C)cc2)C)C
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)oc(=O)c(c2C)C)C)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C22H27NO6/c1-12-13(2)22(27)29-19-10-17(8-9-18(12)19)28-14(3)20(24)23-11-15-4-6-16(7-5-15)21(25)26/h8-10,14-16H,4-7,11H2,1-3H3,(H,23,24)(H,25,26)/t14?,15-,16-
• InChIKey: UIEDXWDNSUSTHH-KURUOMIPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260311
• PubChem CID: 4358800

CALCULATED PROPERTIES

• Acid pKa: 4.1866508
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7898147
• LogD (pH = 7.4): 0.078647085
• Log P: 3.1211421
• Molar Refractivity: 105.9332 cm^3
• Polarizability: 41.349945 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