4-[(1-propyl-1H-imidazol-2-yl)methyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase ID: 531010
• Molecular Formular: C16H25N5O
• Molecular Mass: 303.4026
• Monoisotopic Mass: 303.20591045
• SMILES: c1(n(ccn1)CCC)CN1CC(Cn2nccc2)OCCC1
• Canonical SMILES: CCCn1ccnc1CN1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C16H25N5O/c1-2-7-20-10-6-17-16(20)14-19-8-4-11-22-15(12-19)13-21-9-3-5-18-21/h3,5-6,9-10,15H,2,4,7-8,11-14H2,1H3
• InChIKey: WDSZNBJBJRCFRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-propyl-1H-imidazol-2-yl)methyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC Traditional name: 4-[(1-propylimidazol-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• Synonyms: 4-[(1-propyl-1H-imidazol-2-yl)methyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.16862153
• LogD (pH = 7.4): 0.99500424
• Log P: 1.1031528
• Molar Refractivity: 97.6543 cm^3
• Polarizability: 33.288723 Å^3
• Polar Surface Area: 48.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.13
• LOG S: -2.22
• Polar Surface Area: 48.11 Å^2
• Rotatable Bonds: 6