N-benzyl-2-(2-oxoazepan-1-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide

• ChemBase ID: 778903
• Molecular Formular: C19H23N3O2S
• Molecular Mass: 357.46982
• Monoisotopic Mass: 357.15109799
• SMILES: N1(C(=O)CCCCC1)CC(=O)N(Cc1nccs1)Cc1ccccc1
• Canonical SMILES: O=C(N(Cc1nccs1)Cc1ccccc1)CN1CCCCCC1=O
• InChI: InChI=1S/C19H23N3O2S/c23-18-9-5-2-6-11-21(18)15-19(24)22(14-17-20-10-12-25-17)13-16-7-3-1-4-8-16/h1,3-4,7-8,10,12H,2,5-6,9,11,13-15H2
• InChIKey: ISWVQBSCODLCSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-(2-oxoazepan-1-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• IUPAC Traditional name: N-benzyl-2-(2-oxoazepan-1-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• Synonyms: N-benzyl-2-(2-oxoazepan-1-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.360142
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8323089
• LogD (pH = 7.4): 1.8325
• Log P: 1.8325024
• Molar Refractivity: 97.8174 cm^3
• Polarizability: 37.809685 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.28
• LOG S: -4.61
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 6