N-{3-[4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]-4,5-dimethylthiophen-2-yl}-2-methylpropanamide

• ChemBase ID: 834809
• Molecular Formular: C18H28N2O4S
• Molecular Mass: 368.49092
• Monoisotopic Mass: 368.17697839
• SMILES: c1(c(sc(c1C)C)NC(=O)C(C)C)C(=O)N1CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)c1c(NC(=O)C(C)C)sc(c1C)C
• InChI: InChI=1S/C18H28N2O4S/c1-11(2)15(22)19-16-14(12(3)13(4)25-16)17(23)20-8-5-6-18(24,10-21)7-9-20/h11,21,24H,5-10H2,1-4H3,(H,19,22)
• InChIKey: NWAAIMGFXQYEIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]-4,5-dimethylthiophen-2-yl}-2-methylpropanamide
• IUPAC Traditional name: N-{3-[4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]-4,5-dimethylthiophen-2-yl}-2-methylpropanamide
• Synonyms: N-(3-{[4-hydroxy-4-(hydroxymethyl)-1-azepanyl]carbonyl}-4,5-dimethyl-2-thienyl)-2-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.414073
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.5772748
• LogD (pH = 7.4): 2.5768805
• Log P: 2.5772798
• Molar Refractivity: 99.9082 cm^3
• Polarizability: 37.391537 Å^3
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.72
• LOG S: -3.36
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 4