1-{[5-(2,3-dichlorophenyl)furan-2-yl]methyl}-4-(hydroxymethyl)azepan-4-ol

• ChemBase ID: 319730
• Molecular Formular: C18H21Cl2NO3
• Molecular Mass: 370.27024
• Monoisotopic Mass: 369.0898489
• SMILES: c1(c2c(c(Cl)ccc2)Cl)oc(cc1)CN1CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)Cc1ccc(o1)c1cccc(c1Cl)Cl
• InChI: InChI=1S/C18H21Cl2NO3/c19-15-4-1-3-14(17(15)20)16-6-5-13(24-16)11-21-9-2-7-18(23,12-22)8-10-21/h1,3-6,22-23H,2,7-12H2
• InChIKey: CVENJRORGGSIBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(2,3-dichlorophenyl)furan-2-yl]methyl}-4-(hydroxymethyl)azepan-4-ol
• IUPAC Traditional name: 1-{[5-(2,3-dichlorophenyl)furan-2-yl]methyl}-4-(hydroxymethyl)azepan-4-ol
• Synonyms: 1-{[5-(2,3-dichlorophenyl)-2-furyl]methyl}-4-(hydroxymethyl)-4-azepanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.836432
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.18956728
• LogD (pH = 7.4): 1.5224919
• Log P: 2.819294
• Molar Refractivity: 96.1657 cm^3
• Polarizability: 38.693974 Å^3
• Polar Surface Area: 56.84 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: 2.59
• LOG S: -3.1
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 4