6,6-dimethyl-5-oxo-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]thiomorpholine-3-carboxamide

• ChemBase ID: 584962
• Molecular Formular: C19H27N3O2S
• Molecular Mass: 361.50158
• Monoisotopic Mass: 361.18239812
• SMILES: N1C(=O)C(SCC1C(=O)NCCCN1c2c(CCC1)cccc2)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C19H27N3O2S/c1-19(2)18(24)21-15(13-25-19)17(23)20-10-6-12-22-11-5-8-14-7-3-4-9-16(14)22/h3-4,7,9,15H,5-6,8,10-13H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: BFBXGMPPFTUULF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,6-dimethyl-5-oxo-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]thiomorpholine-3-carboxamide
• IUPAC Traditional name: N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• Synonyms: N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.2076
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6468269
• LogD (pH = 7.4): 1.9328774
• Log P: 1.9381368
• Molar Refractivity: 103.1266 cm^3
• Polarizability: 39.35987 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.25
• LOG S: -3.76
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5