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

• ChemBase ID: 659981
• Molecular Formular: C18H20N4O4S
• Molecular Mass: 388.4408
• Monoisotopic Mass: 388.12052614
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NCC(C(=O)NC)C
• Canonical SMILES: CNC(=O)C(CNC(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)C
• InChI: InChI=1S/C18H20N4O4S/c1-10(17(23)19-3)7-20-18(24)14-8-26-16(22-14)9-25-12-4-5-15-13(6-12)21-11(2)27-15/h4-6,8,10H,7,9H2,1-3H3,(H,19,23)(H,20,24)
• InChIKey: CRIGEGYFNOIXAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.206553
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.95010966
• LogD (pH = 7.4): 0.9532326
• Log P: 0.95327866
• Molar Refractivity: 98.3621 cm^3
• Polarizability: 38.78835 Å^3
• Polar Surface Area: 106.35 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: -0.36
• LOG S: -3.03
• Polar Surface Area: 106.35 Å^2
• Rotatable Bonds: 7