1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-(3-phenylpropyl)-1,4-diazepane

• ChemBase ID: 594872
• Molecular Formular: C19H27N3O
• Molecular Mass: 313.43718
• Monoisotopic Mass: 313.2154125
• SMILES: n1c(coc1C)CN1CCN(CCC1)CCCc1ccccc1
• Canonical SMILES: Cc1occ(n1)CN1CCCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C19H27N3O/c1-17-20-19(16-23-17)15-22-12-6-11-21(13-14-22)10-5-9-18-7-3-2-4-8-18/h2-4,7-8,16H,5-6,9-15H2,1H3
• InChIKey: SLCWYKKKHKTQOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-(3-phenylpropyl)-1,4-diazepane
• IUPAC Traditional name: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-(3-phenylpropyl)-1,4-diazepane
• Synonyms: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-(3-phenylpropyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.8933428
• LogD (pH = 7.4): 0.57359177
• Log P: 2.4258528
• Molar Refractivity: 94.1127 cm^3
• Polarizability: 36.496464 Å^3
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.13
• LOG S: -2.3
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 6