1-methyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)azepane-2-carboxamide

• ChemBase ID: 439460
• Molecular Formular: C14H23N3OS2
• Molecular Mass: 313.48192
• Monoisotopic Mass: 313.12825437
• SMILES: n1c(csc1CSC)CNC(=O)C1N(C)CCCCC1
• Canonical SMILES: CSCc1scc(n1)CNC(=O)C1CCCCCN1C
• InChI: InChI=1S/C14H23N3OS2/c1-17-7-5-3-4-6-12(17)14(18)15-8-11-9-20-13(16-11)10-19-2/h9,12H,3-8,10H2,1-2H3,(H,15,18)
• InChIKey: NOVSDJSSBKJTAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)azepane-2-carboxamide
• IUPAC Traditional name: 1-methyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)azepane-2-carboxamide
• Synonyms: 1-methyl-N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)-2-azepanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.441443
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.56311005
• LogD (pH = 7.4): 1.1843939
• Log P: 1.7931545
• Molar Refractivity: 85.4996 cm^3
• Polarizability: 33.435738 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.56
• LOG S: -2.82
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5