2-methyl-2-[(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazol-4-yl)formamido]propanamide

• ChemBase ID: 341741
• Molecular Formular: C17H18N4O4S
• Molecular Mass: 374.41422
• Monoisotopic Mass: 374.10487608
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NC(C(=O)N)(C)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1occ(n1)C(=O)NC(C(=O)N)(C)C
• InChI: InChI=1S/C17H18N4O4S/c1-9-19-11-6-10(4-5-13(11)26-9)24-8-14-20-12(7-25-14)15(22)21-17(2,3)16(18)23/h4-7H,8H2,1-3H3,(H2,18,23)(H,21,22)
• InChIKey: CTMFBANURFDFLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-[(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazol-4-yl)formamido]propanamide
• IUPAC Traditional name: 2-methyl-2-[(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazol-4-yl)formamido]propanamide
• Synonyms: N-(2-amino-1,1-dimethyl-2-oxoethyl)-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.413366
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9479647
• LogD (pH = 7.4): 0.95109
• Log P: 0.95113367
• Molar Refractivity: 93.3987 cm^3
• Polarizability: 36.95769 Å^3
• Polar Surface Area: 120.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.22
• LOG S: -3.43
• Polar Surface Area: 120.34 Å^2
• Rotatable Bonds: 6