N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanamide

• ChemBase ID: 837557
• Molecular Formular: C21H21N5O3
• Molecular Mass: 391.42314
• Monoisotopic Mass: 391.16443956
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)NCCc1nc(no1)Cc1ccccc1
• Canonical SMILES: O=C(CCn1c(=O)[nH]c2c1cccc2)NCCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C21H21N5O3/c27-19(11-13-26-17-9-5-4-8-16(17)23-21(26)28)22-12-10-20-24-18(25-29-20)14-15-6-2-1-3-7-15/h1-9H,10-14H2,(H,22,27)(H,23,28)
• InChIKey: LMVDRLQJCFEUFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanamide
• IUPAC Traditional name: N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-oxo-3H-1,3-benzodiazol-1-yl)propanamide
• Synonyms: N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.909534
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9293787
• LogD (pH = 7.4): 2.9293773
• Log P: 2.9293787
• Molar Refractivity: 109.215 cm^3
• Polarizability: 40.261543 Å^3
• Polar Surface Area: 100.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.54
• LOG S: -3.37
• Polar Surface Area: 105.81 Å^2
• Rotatable Bonds: 8