2-{1-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydro-1,3-benzothiazole

• ChemBase ID: 535674
• Molecular Formular: C17H18N4OS
• Molecular Mass: 326.41602
• Monoisotopic Mass: 326.12013222
• SMILES: c1(nc2c(s1)CCCC2)c1n(Cc2noc(c2)C2CC2)ccn1
• Canonical SMILES: C1CCc2c(C1)sc(n2)c1nccn1Cc1noc(c1)C1CC1
• InChI: InChI=1S/C17H18N4OS/c1-2-4-15-13(3-1)19-17(23-15)16-18-7-8-21(16)10-12-9-14(22-20-12)11-5-6-11/h7-9,11H,1-6,10H2
• InChIKey: AZFRIUBQGHLOSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC Traditional name: 2-{1-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]imidazol-2-yl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• Synonyms: 2-{1-[(5-cyclopropylisoxazol-3-yl)methyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydro-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3511727
• LogD (pH = 7.4): 3.391447
• Log P: 3.3919904
• Molar Refractivity: 109.0569 cm^3
• Polarizability: 33.095066 Å^3
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.85
• LOG S: -5.72
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 4