4-(hydroxymethyl)-1-(2-methylfuran-3-carbonyl)azepan-4-ol

• ChemBase ID: 517237
• Molecular Formular: C13H19NO4
• Molecular Mass: 253.29426
• Monoisotopic Mass: 253.13140809
• SMILES: c1(C(=O)N2CCC(O)(CO)CCC2)c(occ1)C
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)c1ccoc1C
• InChI: InChI=1S/C13H19NO4/c1-10-11(3-8-18-10)12(16)14-6-2-4-13(17,9-15)5-7-14/h3,8,15,17H,2,4-7,9H2,1H3
• InChIKey: MHFZEZPIGAEEDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-1-(2-methylfuran-3-carbonyl)azepan-4-ol
• IUPAC Traditional name: 4-(hydroxymethyl)-1-(2-methylfuran-3-carbonyl)azepan-4-ol
• Synonyms: 4-(hydroxymethyl)-1-(2-methyl-3-furoyl)-4-azepanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.835805
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.31986603
• LogD (pH = 7.4): -0.31986612
• Log P: -0.31986594
• Molar Refractivity: 67.1437 cm^3
• Polarizability: 25.268705 Å^3
• Polar Surface Area: 73.91 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: -0.26
• LOG S: -0.83
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 2