2-(phenoxymethyl)-4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-oxazole

• ChemBase ID: 328556
• Molecular Formular: C18H17N3O3S
• Molecular Mass: 355.41088
• Monoisotopic Mass: 355.09906242
• SMILES: c1(C(=O)N2C(c3nccs3)CCC2)nc(oc1)COc1ccccc1
• Canonical SMILES: O=C(N1CCCC1c1nccs1)c1coc(n1)COc1ccccc1
• InChI: InChI=1S/C18H17N3O3S/c22-18(21-9-4-7-15(21)17-19-8-10-25-17)14-11-24-16(20-14)12-23-13-5-2-1-3-6-13/h1-3,5-6,8,10-11,15H,4,7,9,12H2
• InChIKey: HMWPATVXFXEGIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenoxymethyl)-4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-oxazole
• IUPAC Traditional name: 2-(phenoxymethyl)-4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-oxazole
• Synonyms: 2-(phenoxymethyl)-4-{[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]carbonyl}-1,3-oxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3129694
• LogD (pH = 7.4): 2.3131323
• Log P: 2.3131344
• Molar Refractivity: 92.1043 cm^3
• Polarizability: 35.32653 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.52
• LOG S: -3.52
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 5