7-[(2S)-2-hydroxy-3-[(3-methylbutyl)amino]propoxy]-4,8-dimethyl-2H-chromen-2-one hydrochloride

• ChemBase ID: 221550
• Molecular Formular: C19H28ClNO4
• Molecular Mass: 369.88292
• Monoisotopic Mass: 369.17068606
• SMILES: c12c(c(cc(=O)o1)C)ccc(c2C)OC[C@@H](O)CNCCC(C)C.Cl
• Canonical SMILES: O[C@H](COc1ccc2c(c1C)oc(=O)cc2C)CNCCC(C)C.Cl
• InChI: InChI=1S/C19H27NO4.ClH/c1-12(2)7-8-20-10-15(21)11-23-17-6-5-16-13(3)9-18(22)24-19(16)14(17)4;/h5-6,9,12,15,20-21H,7-8,10-11H2,1-4H3;1H/t15-;/m0./s1
• InChIKey: RZAZNTHZZKDVFX-RSAXXLAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2S)-2-hydroxy-3-[(3-methylbutyl)amino]propoxy]-4,8-dimethyl-2H-chromen-2-one hydrochloride
• IUPAC Traditional name: 7-[(2S)-2-hydroxy-3-[(3-methylbutyl)amino]propoxy]-4,8-dimethylchromen-2-one hydrochloride

Database IDs

• PubChem SID: 164277460
• PubChem CID: 52994267

CALCULATED PROPERTIES

• Acid pKa: 14.088537
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.15006332
• LogD (pH = 7.4): 0.72061
• Log P: 3.0546842
• Molar Refractivity: 94.4441 cm^3
• Polarizability: 36.85862 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds