N-[(3S)-2-oxoazepan-3-yl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 493890
• Molecular Formular: C23H25N3O3
• Molecular Mass: 391.4629
• Monoisotopic Mass: 391.18959168
• SMILES: n1c2c(oc1CCCc1ccccc1)ccc(C(=O)N[C@@H]1C(=O)NCCCC1)c2
• Canonical SMILES: O=C1NCCCC[C@@H]1NC(=O)c1ccc2c(c1)nc(o2)CCCc1ccccc1
• InChI: InChI=1S/C23H25N3O3/c27-22(26-18-10-4-5-14-24-23(18)28)17-12-13-20-19(15-17)25-21(29-20)11-6-9-16-7-2-1-3-8-16/h1-3,7-8,12-13,15,18H,4-6,9-11,14H2,(H,24,28)(H,26,27)/t18-/m0/s1
• InChIKey: OCNBENJFZFIYKF-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S)-2-oxoazepan-3-yl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: N-[(3S)-2-oxoazepan-3-yl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
• Synonyms: N-[(3S)-2-oxo-3-azepanyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.4789715
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1977613
• LogD (pH = 7.4): 3.1977625
• Log P: 3.1977627
• Molar Refractivity: 109.7536 cm^3
• Polarizability: 43.151665 Å^3
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.66
• LOG S: -5.2
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 6