1-[4-({3-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)phenyl]-1H-1,2,4-triazole

• ChemBase ID: 496087
• Molecular Formular: C20H18N6O3S
• Molecular Mass: 422.46032
• Monoisotopic Mass: 422.11610947
• SMILES: c1(C(=O)N2C(c3nccs3)CCC2)noc(c1)COc1ccc(n2ncnc2)cc1
• Canonical SMILES: O=C(N1CCCC1c1nccs1)c1noc(c1)COc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C20H18N6O3S/c27-20(25-8-1-2-18(25)19-22-7-9-30-19)17-10-16(29-24-17)11-28-15-5-3-14(4-6-15)26-13-21-12-23-26/h3-7,9-10,12-13,18H,1-2,8,11H2
• InChIKey: ILOCHWZCDGKTRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-({3-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)phenyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 1-[4-({3-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)phenyl]-1,2,4-triazole
• Synonyms: 1-{4-[(3-{[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]carbonyl}-5-isoxazolyl)methoxy]phenyl}-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.9816592
• LogD (pH = 7.4): 1.9819186
• Log P: 1.9819219
• Molar Refractivity: 110.9232 cm^3
• Polarizability: 41.54393 Å^3
• Polar Surface Area: 99.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.65
• LOG S: -4.33
• Polar Surface Area: 99.17 Å^2
• Rotatable Bonds: 6