N-[2-(1-hydroxycyclopentyl)ethyl]-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide

• ChemBase ID: 699069
• Molecular Formular: C20H23N3O4S
• Molecular Mass: 401.47932
• Monoisotopic Mass: 401.14092723
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NCCC1(O)CCCC1
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1occ(n1)C(=O)NCCC1(O)CCCC1
• InChI: InChI=1S/C20H23N3O4S/c1-13-22-15-10-14(4-5-17(15)28-13)26-12-18-23-16(11-27-18)19(24)21-9-8-20(25)6-2-3-7-20/h4-5,10-11,25H,2-3,6-9,12H2,1H3,(H,21,24)
• InChIKey: UADAWOSFNQKMSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-hydroxycyclopentyl)ethyl]-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-[2-(1-hydroxycyclopentyl)ethyl]-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide
• Synonyms: N-[2-(1-hydroxycyclopentyl)ethyl]-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.215263
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9237221
• LogD (pH = 7.4): 1.9268452
• Log P: 1.9268912
• Molar Refractivity: 103.7452 cm^3
• Polarizability: 41.12601 Å^3
• Polar Surface Area: 97.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.11
• LOG S: -3.08
• Polar Surface Area: 97.48 Å^2
• Rotatable Bonds: 7