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

• ChemBase ID: 571466
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: n1c(oc2c1cc(C(=O)N[C@@H]1C(=O)NCCCC1)cc2)CCc1ccccc1
• Canonical SMILES: O=C1NCCCC[C@@H]1NC(=O)c1ccc2c(c1)nc(o2)CCc1ccccc1
• InChI: InChI=1S/C22H23N3O3/c26-21(25-17-8-4-5-13-23-22(17)27)16-10-11-19-18(14-16)24-20(28-19)12-9-15-6-2-1-3-7-15/h1-3,6-7,10-11,14,17H,4-5,8-9,12-13H2,(H,23,27)(H,25,26)/t17-/m0/s1
• InChIKey: VMBGSLDEXLWCOI-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.4788
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7531927
• LogD (pH = 7.4): 2.7531939
• Log P: 2.753194
• Molar Refractivity: 105.1526 cm^3
• Polarizability: 41.308975 Å^3
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.13
• LOG S: -4.79
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 5