N-[(3S)-2-oxoazepan-3-yl]-2-(2-phenyl-1,3-thiazol-4-yl)-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}acetamide

• ChemBase ID: 448443
• Molecular Formular: C30H30N4O3S
• Molecular Mass: 526.6492
• Monoisotopic Mass: 526.20386184
• SMILES: n1c(scc1CC(=O)N([C@@H]1C(=O)NCCCC1)Cc1ccc(OCc2ncccc2)cc1)c1ccccc1
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)Cc1csc(n1)c1ccccc1)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C30H30N4O3S/c35-28(18-25-21-38-30(33-25)23-8-2-1-3-9-23)34(27-11-5-7-17-32-29(27)36)19-22-12-14-26(15-13-22)37-20-24-10-4-6-16-31-24/h1-4,6,8-10,12-16,21,27H,5,7,11,17-20H2,(H,32,36)/t27-/m0/s1
• InChIKey: XFZUPVZFVVTETF-MHZLTWQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S)-2-oxoazepan-3-yl]-2-(2-phenyl-1,3-thiazol-4-yl)-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}acetamide
• IUPAC Traditional name: N-[(3S)-2-oxoazepan-3-yl]-2-(2-phenyl-1,3-thiazol-4-yl)-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}acetamide
• Synonyms: N-[(3S)-2-oxo-3-azepanyl]-2-(2-phenyl-1,3-thiazol-4-yl)-N-[4-(2-pyridinylmethoxy)benzyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.735503
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.4249067
• LogD (pH = 7.4): 4.4328284
• Log P: 4.4329305
• Molar Refractivity: 156.6193 cm^3
• Polarizability: 57.437897 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.76
• LOG S: -5.31
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 9