N'-cycloheptyl-N-[1-(thiophen-2-yl)propan-2-yl]butanediamide

• ChemBase ID: 387901
• Molecular Formular: C18H28N2O2S
• Molecular Mass: 336.49212
• Monoisotopic Mass: 336.18714915
• SMILES: c1(sccc1)CC(NC(=O)CCC(=O)NC1CCCCCC1)C
• Canonical SMILES: CC(Cc1cccs1)NC(=O)CCC(=O)NC1CCCCCC1
• InChI: InChI=1S/C18H28N2O2S/c1-14(13-16-9-6-12-23-16)19-17(21)10-11-18(22)20-15-7-4-2-3-5-8-15/h6,9,12,14-15H,2-5,7-8,10-11,13H2,1H3,(H,19,21)(H,20,22)
• InChIKey: QLBMIMQJYSUFFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-cycloheptyl-N-[1-(thiophen-2-yl)propan-2-yl]butanediamide
• IUPAC Traditional name: N'-cycloheptyl-N-[1-(thiophen-2-yl)propan-2-yl]succinamide
• Synonyms: N-cycloheptyl-N'-[1-methyl-2-(2-thienyl)ethyl]succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.445484
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0214138
• LogD (pH = 7.4): 3.0214138
• Log P: 3.0214138
• Molar Refractivity: 93.3767 cm^3
• Polarizability: 36.45468 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.2
• LOG S: -4.39
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 7