(5S)-5-(butan-2-yl)-3-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}imidazolidine-2,4-dione

• ChemBase ID: 216500
• Molecular Formular: C20H28N2O4
• Molecular Mass: 360.44732
• Monoisotopic Mass: 360.20490739
• SMILES: N1(C(=O)N[C@H](C1=O)C(CC)C)CC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: CCC([C@@H]1NC(=O)N(C1=O)CC1(CCOCC1)c1ccc(cc1)OC)C
• InChI: InChI=1S/C20H28N2O4/c1-4-14(2)17-18(23)22(19(24)21-17)13-20(9-11-26-12-10-20)15-5-7-16(25-3)8-6-15/h5-8,14,17H,4,9-13H2,1-3H3,(H,21,24)/t14?,17-/m0/s1
• InChIKey: ADNQETXUMAQCEZ-JRZJBTRGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-5-(butan-2-yl)-3-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}imidazolidine-2,4-dione
• IUPAC Traditional name: (5S)-3-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-5-(sec-butyl)imidazolidine-2,4-dione

Database IDs

• PubChem SID: 164272410
• PubChem CID: 16406811

CALCULATED PROPERTIES

• Acid pKa: 11.746069
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.450204
• LogD (pH = 7.4): 2.4501848
• Log P: 2.4502041
• Molar Refractivity: 98.2831 cm^3
• Polarizability: 38.451527 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds