N-{[4-hydroxy-1-(2-methylfuran-3-carbonyl)azepan-4-yl]methyl}morpholine-4-carboxamide

• ChemBase ID: 694786
• Molecular Formular: C18H27N3O5
• Molecular Mass: 365.42408
• Monoisotopic Mass: 365.19507098
• SMILES: c1(C(=O)N2CCC(CNC(=O)N3CCOCC3)(O)CCC2)c(occ1)C
• Canonical SMILES: O=C(N1CCOCC1)NCC1(O)CCCN(CC1)C(=O)c1ccoc1C
• InChI: InChI=1S/C18H27N3O5/c1-14-15(3-10-26-14)16(22)20-6-2-4-18(24,5-7-20)13-19-17(23)21-8-11-25-12-9-21/h3,10,24H,2,4-9,11-13H2,1H3,(H,19,23)
• InChIKey: ROMVPQSUWVRZGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-hydroxy-1-(2-methylfuran-3-carbonyl)azepan-4-yl]methyl}morpholine-4-carboxamide
• IUPAC Traditional name: N-{[4-hydroxy-1-(2-methylfuran-3-carbonyl)azepan-4-yl]methyl}morpholine-4-carboxamide
• Synonyms: N-{[4-hydroxy-1-(2-methyl-3-furoyl)-4-azepanyl]methyl}-4-morpholinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.185587
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7125952
• LogD (pH = 7.4): -0.71259505
• Log P: -0.712595
• Molar Refractivity: 95.7896 cm^3
• Polarizability: 36.211205 Å^3
• Polar Surface Area: 95.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.33
• LOG S: -2.89
• Polar Surface Area: 95.25 Å^2
• Rotatable Bonds: 3