4-(2-benzyl-1,3-thiazole-4-carbonyl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase ID: 670433
• Molecular Formular: C20H22N4O2S
• Molecular Mass: 382.47928
• Monoisotopic Mass: 382.14634696
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: O=C(c1csc(n1)Cc1ccccc1)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C20H22N4O2S/c25-20(18-15-27-19(22-18)12-16-6-2-1-3-7-16)23-9-5-11-26-17(13-23)14-24-10-4-8-21-24/h1-4,6-8,10,15,17H,5,9,11-14H2
• InChIKey: VNXCARZZHXPHBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-benzyl-1,3-thiazole-4-carbonyl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC Traditional name: 4-(2-benzyl-1,3-thiazole-4-carbonyl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• Synonyms: 4-[(2-benzyl-1,3-thiazol-4-yl)carbonyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.403963
• LogD (pH = 7.4): 2.4040916
• Log P: 2.4040933
• Molar Refractivity: 115.5313 cm^3
• Polarizability: 39.740425 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.02
• LOG S: -2.86
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5