1-(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)-1,4-diazepan-5-one

• ChemBase ID: 413209
• Molecular Formular: C18H18N4O4S
• Molecular Mass: 386.42492
• Monoisotopic Mass: 386.10487608
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)N1CCC(=O)NCC1
• Canonical SMILES: O=C1NCCN(CC1)C(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C18H18N4O4S/c1-11-20-13-8-12(2-3-15(13)27-11)25-10-17-21-14(9-26-17)18(24)22-6-4-16(23)19-5-7-22/h2-3,8-9H,4-7,10H2,1H3,(H,19,23)
• InChIKey: RMPTZHSSQSJNED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 1-(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)-1,4-diazepan-5-one
• Synonyms: 1-[(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazol-4-yl)carbonyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.146608
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.45927456
• LogD (pH = 7.4): 0.46240276
• Log P: 0.4624435
• Molar Refractivity: 96.7153 cm^3
• Polarizability: 38.073864 Å^3
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.93
• LOG S: -1.68
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 4