1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane

• ChemBase ID: 826108
• Molecular Formular: C17H24N4O
• Molecular Mass: 300.39866
• Monoisotopic Mass: 300.19501141
• SMILES: c1(c(onc1C)C)CN1CCN(Cc2ncccc2)CCC1
• Canonical SMILES: Cc1onc(c1CN1CCCN(CC1)Cc1ccccn1)C
• InChI: InChI=1S/C17H24N4O/c1-14-17(15(2)22-19-14)13-21-9-5-8-20(10-11-21)12-16-6-3-4-7-18-16/h3-4,6-7H,5,8-13H2,1-2H3
• InChIKey: CTRNJWJIHDXYRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane
• Synonyms: 1-[(3,5-dimethylisoxazol-4-yl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.6172383
• LogD (pH = 7.4): 0.17304742
• Log P: 1.1054714
• Molar Refractivity: 88.6329 cm^3
• Polarizability: 33.73988 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.44
• LOG S: 0.52
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 4