4-{5-[1-(furan-3-ylmethyl)pyrrolidin-2-yl]thiophene-2-carbonyl}thiomorpholine

• ChemBase ID: 413694
• Molecular Formular: C18H22N2O2S2
• Molecular Mass: 362.50948
• Monoisotopic Mass: 362.11226995
• SMILES: c1(sc(C2N(Cc3cocc3)CCC2)cc1)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1Cc1cocc1)N1CCSCC1
• InChI: InChI=1S/C18H22N2O2S2/c21-18(19-7-10-23-11-8-19)17-4-3-16(24-17)15-2-1-6-20(15)12-14-5-9-22-13-14/h3-5,9,13,15H,1-2,6-8,10-12H2
• InChIKey: OUZYDMNUMOYINV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[1-(furan-3-ylmethyl)pyrrolidin-2-yl]thiophene-2-carbonyl}thiomorpholine
• IUPAC Traditional name: 4-{5-[1-(furan-3-ylmethyl)pyrrolidin-2-yl]thiophene-2-carbonyl}thiomorpholine
• Synonyms: 4-({5-[1-(3-furylmethyl)-2-pyrrolidinyl]-2-thienyl}carbonyl)thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.902756
• LogD (pH = 7.4): 2.5622778
• Log P: 2.9493978
• Molar Refractivity: 99.8438 cm^3
• Polarizability: 38.003574 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.69
• LOG S: -4.14
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 4