1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)azepan-4-amine

• ChemBase ID: 657897
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c1(C(=O)N2CCC(N)CCC2)c(noc1C)c1ccccc1
• Canonical SMILES: NC1CCCN(CC1)C(=O)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C17H21N3O2/c1-12-15(16(19-22-12)13-6-3-2-4-7-13)17(21)20-10-5-8-14(18)9-11-20/h2-4,6-7,14H,5,8-11,18H2,1H3
• InChIKey: YLGADNJSMHPUKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)azepan-4-amine
• IUPAC Traditional name: 1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)azepan-4-amine
• Synonyms: 1-[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]-4-azepanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4220886
• LogD (pH = 7.4): -0.8787672
• Log P: 1.5969611
• Molar Refractivity: 86.3121 cm^3
• Polarizability: 33.7147 Å^3
• Polar Surface Area: 72.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.1
• LOG S: -2.78
• Polar Surface Area: 72.36 Å^2
• Rotatable Bonds: 2