2-methyl-N-[3-(1,3-thiazol-4-yl)phenyl]-1,4-oxazepane-4-carboxamide

• ChemBase ID: 327657
• Molecular Formular: C16H19N3O2S
• Molecular Mass: 317.40596
• Monoisotopic Mass: 317.11979786
• SMILES: C(=O)(N1CC(OCCC1)C)Nc1cc(c2ncsc2)ccc1
• Canonical SMILES: CC1OCCCN(C1)C(=O)Nc1cccc(c1)c1cscn1
• InChI: InChI=1S/C16H19N3O2S/c1-12-9-19(6-3-7-21-12)16(20)18-14-5-2-4-13(8-14)15-10-22-11-17-15/h2,4-5,8,10-12H,3,6-7,9H2,1H3,(H,18,20)
• InChIKey: GOIOJLIHRTXCOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[3-(1,3-thiazol-4-yl)phenyl]-1,4-oxazepane-4-carboxamide
• IUPAC Traditional name: 2-methyl-N-[3-(1,3-thiazol-4-yl)phenyl]-1,4-oxazepane-4-carboxamide
• Synonyms: 2-methyl-N-[3-(1,3-thiazol-4-yl)phenyl]-1,4-oxazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.179231
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2745986
• LogD (pH = 7.4): 2.274664
• Log P: 2.2746656
• Molar Refractivity: 87.7224 cm^3
• Polarizability: 34.23331 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.16
• LOG S: -3.36
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2