N-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide

• ChemBase ID: 653445
• Molecular Formular: C17H19N5O3S
• Molecular Mass: 373.42946
• Monoisotopic Mass: 373.12086049
• SMILES: c1(=O)n(c2c(o1)cc(NC(=O)N1CCN(c3nccs3)CC1)cc2)CC
• Canonical SMILES: CCn1c(=O)oc2c1ccc(c2)NC(=O)N1CCN(CC1)c1nccs1
• InChI: InChI=1S/C17H19N5O3S/c1-2-22-13-4-3-12(11-14(13)25-17(22)24)19-15(23)20-6-8-21(9-7-20)16-18-5-10-26-16/h3-5,10-11H,2,6-9H2,1H3,(H,19,23)
• InChIKey: BJJBUDNEUCDGLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide
• IUPAC Traditional name: N-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide
• Synonyms: N-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.020478
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9835584
• LogD (pH = 7.4): 1.9852772
• Log P: 1.9853002
• Molar Refractivity: 98.6921 cm^3
• Polarizability: 36.405544 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.62
• LOG S: -2.45
• Polar Surface Area: 83.61 Å^2
• Rotatable Bonds: 3