N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-3-(propan-2-yl)-1,2-oxazole-5-carboxamide

• ChemBase ID: 391662
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: c1(cc(no1)C(C)C)C(=O)NCCCn1nnc2c1cccc2
• Canonical SMILES: O=C(c1onc(c1)C(C)C)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C16H19N5O2/c1-11(2)13-10-15(23-19-13)16(22)17-8-5-9-21-14-7-4-3-6-12(14)18-20-21/h3-4,6-7,10-11H,5,8-9H2,1-2H3,(H,17,22)
• InChIKey: ZQSPPHCSETYVNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-3-(propan-2-yl)-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-3-isopropyl-1,2-oxazole-5-carboxamide
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-3-isopropylisoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.451822
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0203888
• LogD (pH = 7.4): 2.0203598
• Log P: 2.020394
• Molar Refractivity: 97.316 cm^3
• Polarizability: 33.16399 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.35
• LOG S: -2.64
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 6