2-[(4-methoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 413674
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: n1c(oc2c1ccc(C(=O)N[C@@H]1C(=O)NCCCC1)c2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cc1nc2c(o1)cc(cc2)C(=O)N[C@H]1CCCCNC1=O
• InChI: InChI=1S/C22H23N3O4/c1-28-16-8-5-14(6-9-16)12-20-24-17-10-7-15(13-19(17)29-20)21(26)25-18-4-2-3-11-23-22(18)27/h5-10,13,18H,2-4,11-12H2,1H3,(H,23,27)(H,25,26)/t18-/m0/s1
• InChIKey: VIMRXHAJOICKEW-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-[(4-methoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-(4-methoxybenzyl)-N-[(3S)-2-oxo-3-azepanyl]-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.470992
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1509516
• LogD (pH = 7.4): 2.1509538
• Log P: 2.1509542
• Molar Refractivity: 107.0148 cm^3
• Polarizability: 42.062756 Å^3
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.9
• LOG S: -4.23
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 4