N-(2,3-dihydro-1H-inden-5-yl)thiomorpholine-4-carboxamide

• ChemBase ID: 599337
• Molecular Formular: C14H18N2OS
• Molecular Mass: 262.37052
• Monoisotopic Mass: 262.11398421
• SMILES: C(=O)(N1CCSCC1)Nc1cc2c(cc1)CCC2
• Canonical SMILES: O=C(N1CCSCC1)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C14H18N2OS/c17-14(16-6-8-18-9-7-16)15-13-5-4-11-2-1-3-12(11)10-13/h4-5,10H,1-3,6-9H2,(H,15,17)
• InChIKey: DDOUEYOBPYRWTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1H-inden-5-yl)thiomorpholine-4-carboxamide
• IUPAC Traditional name: N-(2,3-dihydro-1H-inden-5-yl)thiomorpholine-4-carboxamide
• Synonyms: N-(2,3-dihydro-1H-inden-5-yl)thiomorpholine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.736494
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.693607
• LogD (pH = 7.4): 2.6936069
• Log P: 2.693607
• Molar Refractivity: 77.6324 cm^3
• Polarizability: 28.838367 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 2.37
• LOG S: -3.14
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1