1-[4-(6-hydroxy-1,4-oxazepane-4-carbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]ethan-1-one

• ChemBase ID: 420207
• Molecular Formular: C14H20N2O4
• Molecular Mass: 280.3196
• Monoisotopic Mass: 280.14230713
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C14H20N2O4/c1-8-12(9(2)15-13(8)10(3)17)14(19)16-4-5-20-7-11(18)6-16/h11,15,18H,4-7H2,1-3H3
• InChIKey: IDEKHCNFHZHLRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(6-hydroxy-1,4-oxazepane-4-carbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(6-hydroxy-1,4-oxazepane-4-carbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]ethanone
• Synonyms: 1-{4-[(6-hydroxy-1,4-oxazepan-4-yl)carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.451934
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.30708182
• LogD (pH = 7.4): -0.30708507
• Log P: -0.3070817
• Molar Refractivity: 75.1968 cm^3
• Polarizability: 28.005222 Å^3
• Polar Surface Area: 82.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.9
• LOG S: -1.79
• Polar Surface Area: 82.63 Å^2
• Rotatable Bonds: 2