N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-3-[(3-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase ID: 345376
• Molecular Formular: C20H20ClN5O2
• Molecular Mass: 397.8581
• Monoisotopic Mass: 397.13055259
• SMILES: n1nc2c(n1CCCNC(=O)C1ON=C(C1)Cc1cc(Cl)ccc1)cccc2
• Canonical SMILES: Clc1cccc(c1)CC1=NOC(C1)C(=O)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C20H20ClN5O2/c21-15-6-3-5-14(11-15)12-16-13-19(28-24-16)20(27)22-9-4-10-26-18-8-2-1-7-17(18)23-25-26/h1-3,5-8,11,19H,4,9-10,12-13H2,(H,22,27)
• InChIKey: GFJYXKQOKAZNTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-3-[(3-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-3-[(3-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-3-(3-chlorobenzyl)-4,5-dihydro-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.331182
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2884462
• LogD (pH = 7.4): 3.2904866
• Log P: 3.2905126
• Molar Refractivity: 116.8851 cm^3
• Polarizability: 41.86073 Å^3
• Polar Surface Area: 81.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.2
• LOG S: -5.09
• Polar Surface Area: 81.4 Å^2
• Rotatable Bonds: 7