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

• ChemBase ID: 785629
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: n1nc2c(n1CCCNC(=O)c1cc(no1)CC(C)C)cccc2
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCCCn1nnc2c1cccc2)C
• InChI: InChI=1S/C17H21N5O2/c1-12(2)10-13-11-16(24-20-13)17(23)18-8-5-9-22-15-7-4-3-6-14(15)19-21-22/h3-4,6-7,11-12H,5,8-10H2,1-2H3,(H,18,23)
• InChIKey: DPQSCEJNNNCCPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-3-isobutyl-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.459312
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.20899
• LogD (pH = 7.4): 2.208962
• Log P: 2.2089956
• Molar Refractivity: 101.8911 cm^3
• Polarizability: 35.002716 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.88
• LOG S: -3.19
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 7