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

• ChemBase ID: 455287
• Molecular Formular: C20H19N5O3
• Molecular Mass: 377.39656
• Monoisotopic Mass: 377.14878949
• SMILES: n1nc2c(n1CCCNC(=O)c1noc(c1)COc1ccccc1)cccc2
• Canonical SMILES: O=C(c1noc(c1)COc1ccccc1)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C20H19N5O3/c26-20(18-13-16(28-23-18)14-27-15-7-2-1-3-8-15)21-11-6-12-25-19-10-5-4-9-17(19)22-24-25/h1-5,7-10,13H,6,11-12,14H2,(H,21,26)
• InChIKey: YVARVTGQPCHXEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.179801
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5981498
• LogD (pH = 7.4): 2.5981474
• Log P: 2.5981538
• Molar Refractivity: 114.2269 cm^3
• Polarizability: 39.827084 Å^3
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.82
• LOG S: -5.43
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 8