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

• ChemBase ID: 743288
• Molecular Formular: C18H19N3O5S
• Molecular Mass: 389.42556
• Monoisotopic Mass: 389.10454172
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NCC1OCCOC1
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1occ(n1)C(=O)NCC1COCCO1
• InChI: InChI=1S/C18H19N3O5S/c1-11-20-14-6-12(2-3-16(14)27-11)25-10-17-21-15(9-26-17)18(22)19-7-13-8-23-4-5-24-13/h2-3,6,9,13H,4-5,7-8,10H2,1H3,(H,19,22)
• InChIKey: HFDZKMYWWHLKIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.1835
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.069685
• LogD (pH = 7.4): 1.0728076
• Log P: 1.0728539
• Molar Refractivity: 96.0729 cm^3
• Polarizability: 38.25992 Å^3
• Polar Surface Area: 95.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.05
• LOG S: -3.31
• Polar Surface Area: 95.71 Å^2
• Rotatable Bonds: 6