N-(1,2-diethyl-1H-1,3-benzodiazol-5-yl)-2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxamide

• ChemBase ID: 324907
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: n1c(n(c2c1cc(NC(=O)N1C(c3noc(c3)C)CCCC1)cc2)CC)CC
• Canonical SMILES: CCn1c(CC)nc2c1ccc(c2)NC(=O)N1CCCCC1c1noc(c1)C
• InChI: InChI=1S/C21H27N5O2/c1-4-20-23-16-13-15(9-10-19(16)25(20)5-2)22-21(27)26-11-7-6-8-18(26)17-12-14(3)28-24-17/h9-10,12-13,18H,4-8,11H2,1-3H3,(H,22,27)
• InChIKey: NDBVPZJVNYAUGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,2-diethyl-1H-1,3-benzodiazol-5-yl)-2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(1,2-diethyl-1,3-benzodiazol-5-yl)-2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxamide
• Synonyms: N-(1,2-diethyl-1H-benzimidazol-5-yl)-2-(5-methylisoxazol-3-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.824112
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8853498
• LogD (pH = 7.4): 3.4316654
• Log P: 3.4474797
• Molar Refractivity: 109.5839 cm^3
• Polarizability: 41.836956 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.63
• LOG S: -4.23
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 4