N-[(4-hydroxyazepan-4-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 846570
• Molecular Formular: C14H23N3O2S
• Molecular Mass: 297.41632
• Monoisotopic Mass: 297.15109799
• SMILES: c1(nc(sc1)CCC)C(=O)NCC1(CCNCCC1)O
• Canonical SMILES: CCCc1scc(n1)C(=O)NCC1(O)CCNCCC1
• InChI: InChI=1S/C14H23N3O2S/c1-2-4-12-17-11(9-20-12)13(18)16-10-14(19)5-3-7-15-8-6-14/h9,15,19H,2-8,10H2,1H3,(H,16,18)
• InChIKey: FAQGIECMPCTHAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-hydroxyazepan-4-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[(4-hydroxyazepan-4-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide
• Synonyms: N-[(4-hydroxy-4-azepanyl)methyl]-2-propyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.154158
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.4517844
• LogD (pH = 7.4): -1.6028178
• Log P: 0.75516206
• Molar Refractivity: 79.521 cm^3
• Polarizability: 30.74014 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.45
• LOG S: -1.75
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 5