N-[4-(morpholine-4-carbonyl)phenyl]thiolan-3-amine

• ChemBase ID: 738270
• Molecular Formular: C15H20N2O2S
• Molecular Mass: 292.3965
• Monoisotopic Mass: 292.12454889
• SMILES: C(=O)(N1CCOCC1)c1ccc(NC2CCSC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)NC1CSCC1)N1CCOCC1
• InChI: InChI=1S/C15H20N2O2S/c18-15(17-6-8-19-9-7-17)12-1-3-13(4-2-12)16-14-5-10-20-11-14/h1-4,14,16H,5-11H2
• InChIKey: QTDINLONUQZKMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(morpholine-4-carbonyl)phenyl]thiolan-3-amine
• IUPAC Traditional name: N-[4-(morpholine-4-carbonyl)phenyl]thiolan-3-amine
• Synonyms: N-[4-(4-morpholinylcarbonyl)phenyl]tetrahydro-3-thiophenamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.998745
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1576986
• LogD (pH = 7.4): 1.1622506
• Log P: 1.1623089
• Molar Refractivity: 83.9398 cm^3
• Polarizability: 31.332214 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.34
• LOG S: -2.48
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3