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

• ChemBase ID: 484709
• Molecular Formular: C19H19N5O3S
• Molecular Mass: 397.45086
• Monoisotopic Mass: 397.12086049
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NCC(n1cncc1)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1occ(n1)C(=O)NCC(n1cncc1)C
• InChI: InChI=1S/C19H19N5O3S/c1-12(24-6-5-20-11-24)8-21-19(25)16-9-27-18(23-16)10-26-14-3-4-17-15(7-14)22-13(2)28-17/h3-7,9,11-12H,8,10H2,1-2H3,(H,21,25)
• InChIKey: REKLOVDZGUUMOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.1939535
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0703877
• LogD (pH = 7.4): 1.5381007
• Log P: 1.6020648
• Molar Refractivity: 102.644 cm^3
• Polarizability: 40.278614 Å^3
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 7

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.48
• LOG S: -2.51
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 7