(4-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1,4-oxazepan-6-yl)methanol

• ChemBase ID: 747190
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: c1(Cn2nccc2)c(ccc(c1)CN1CC(COCC1)CO)OC
• Canonical SMILES: OCC1COCCN(C1)Cc1ccc(c(c1)Cn1cccn1)OC
• InChI: InChI=1S/C18H25N3O3/c1-23-18-4-3-15(9-17(18)12-21-6-2-5-19-21)10-20-7-8-24-14-16(11-20)13-22/h2-6,9,16,22H,7-8,10-14H2,1H3
• InChIKey: AAUSGZCEKYYJNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1,4-oxazepan-6-yl)methanol
• IUPAC Traditional name: (4-{[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}-1,4-oxazepan-6-yl)methanol
• Synonyms: {4-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]-1,4-oxazepan-6-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.358562
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2571712
• LogD (pH = 7.4): 0.48150346
• Log P: 1.0544878
• Molar Refractivity: 104.5041 cm^3
• Polarizability: 36.007366 Å^3
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.99
• LOG S: -1.45
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 6