N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase ID: 505481
• Molecular Formular: C22H24N6O2
• Molecular Mass: 404.46496
• Monoisotopic Mass: 404.19607404
• SMILES: n1nc2c(n1CCCNC(=O)CCc1nnc(o1)CCc1ccccc1)cccc2
• Canonical SMILES: O=C(CCc1nnc(o1)CCc1ccccc1)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C22H24N6O2/c29-20(23-15-6-16-28-19-10-5-4-9-18(19)24-27-28)12-14-22-26-25-21(30-22)13-11-17-7-2-1-3-8-17/h1-5,7-10H,6,11-16H2,(H,23,29)
• InChIKey: NOCWDAJCZNYHRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanamide
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.083724
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0347085
• LogD (pH = 7.4): 2.0347126
• Log P: 2.0347128
• Molar Refractivity: 124.9706 cm^3
• Polarizability: 43.84906 Å^3
• Polar Surface Area: 98.73 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.93
• LOG S: -5.74
• Polar Surface Area: 98.73 Å^2
• Rotatable Bonds: 10