N-[4-methoxy-3-(methylcarbamoyl)phenyl]thiomorpholine-4-carboxamide

• ChemBase ID: 498190
• Molecular Formular: C14H19N3O3S
• Molecular Mass: 309.38396
• Monoisotopic Mass: 309.11471248
• SMILES: C(=O)(N1CCSCC1)Nc1cc(C(=O)NC)c(cc1)OC
• Canonical SMILES: CNC(=O)c1cc(ccc1OC)NC(=O)N1CCSCC1
• InChI: InChI=1S/C14H19N3O3S/c1-15-13(18)11-9-10(3-4-12(11)20-2)16-14(19)17-5-7-21-8-6-17/h3-4,9H,5-8H2,1-2H3,(H,15,18)(H,16,19)
• InChIKey: LYTGPBVDZPKYEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-methoxy-3-(methylcarbamoyl)phenyl]thiomorpholine-4-carboxamide
• IUPAC Traditional name: N-[4-methoxy-3-(methylcarbamoyl)phenyl]thiomorpholine-4-carboxamide
• Synonyms: N-{4-methoxy-3-[(methylamino)carbonyl]phenyl}thiomorpholine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.376616
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.60256654
• LogD (pH = 7.4): 0.60256624
• Log P: 0.60256666
• Molar Refractivity: 85.1895 cm^3
• Polarizability: 31.436722 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.02
• LOG S: -2.75
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3