3-(2-methyl-1,3-benzothiazol-6-yl)-1-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}urea

• ChemBase ID: 749411
• Molecular Formular: C17H20N4O2S
• Molecular Mass: 344.4313
• Monoisotopic Mass: 344.1306969
• SMILES: n1c(sc2c1ccc(c2)NC(=O)NCc1cc(no1)CC(C)C)C
• Canonical SMILES: CC(Cc1noc(c1)CNC(=O)Nc1ccc2c(c1)sc(n2)C)C
• InChI: InChI=1S/C17H20N4O2S/c1-10(2)6-13-7-14(23-21-13)9-18-17(22)20-12-4-5-15-16(8-12)24-11(3)19-15/h4-5,7-8,10H,6,9H2,1-3H3,(H2,18,20,22)
• InChIKey: WAOWFVLCRZXARM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-1,3-benzothiazol-6-yl)-1-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}urea
• IUPAC Traditional name: 3-(2-methyl-1,3-benzothiazol-6-yl)-1-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}urea
• Synonyms: N-[(3-isobutylisoxazol-5-yl)methyl]-N'-(2-methyl-1,3-benzothiazol-6-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.10897
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9356506
• LogD (pH = 7.4): 2.9368744
• Log P: 2.9368908
• Molar Refractivity: 94.3059 cm^3
• Polarizability: 36.26197 Å^3
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.8
• LOG S: -4.1
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 5