2-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]-4,6-bis(propan-2-yl)phenol

• ChemBase ID: 497038
• Molecular Formular: C19H29NO4
• Molecular Mass: 335.43786
• Monoisotopic Mass: 335.20965841
• SMILES: c1(C(=O)N2CC(COCC2)CO)c(c(cc(c1)C(C)C)C(C)C)O
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1cc(cc(c1O)C(C)C)C(C)C
• InChI: InChI=1S/C19H29NO4/c1-12(2)15-7-16(13(3)4)18(22)17(8-15)19(23)20-5-6-24-11-14(9-20)10-21/h7-8,12-14,21-22H,5-6,9-11H2,1-4H3
• InChIKey: YRJLLCMMNWQTCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]-4,6-bis(propan-2-yl)phenol
• IUPAC Traditional name: 2-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]-4,6-diisopropylphenol
• Synonyms: 2-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]carbonyl}-4,6-diisopropylphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.9596615
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.252725
• LogD (pH = 7.4): 3.2411447
• Log P: 3.2528746
• Molar Refractivity: 95.2165 cm^3
• Polarizability: 36.30029 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.04
• LOG S: -2.81
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 4