4-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase ID: 666059
• Molecular Formular: C19H26N4O4
• Molecular Mass: 374.43414
• Monoisotopic Mass: 374.19540533
• SMILES: c1(C(=O)N2CC(CN3CCCC3)(O)COCC2)oc(cc1)Cn1nccc1
• Canonical SMILES: O=C(c1ccc(o1)Cn1cccn1)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C19H26N4O4/c24-18(17-5-4-16(27-17)12-23-9-3-6-20-23)22-10-11-26-15-19(25,14-22)13-21-7-1-2-8-21/h3-6,9,25H,1-2,7-8,10-15H2
• InChIKey: XDURITHZBYGLNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC Traditional name: 4-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• Synonyms: 4-[5-(1H-pyrazol-1-ylmethyl)-2-furoyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Log P: -0.096805505
• Molar Refractivity: 111.2009 cm^3
• Polarizability: 38.058258 Å^3
• Polar Surface Area: 83.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.263757
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.2929325
• LogD (pH = 7.4): -1.6949073

供应商提供(Chembridge)

• Log P: 0.15
• LOG S: -2.61
• Polar Surface Area: 83.97 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1