N-(pyridin-4-ylmethyl)-4-[4-(thiophen-2-yl)butanoyl]morpholine-2-carboxamide

• ChemBase ID: 849968
• Molecular Formular: C19H23N3O3S
• Molecular Mass: 373.46922
• Monoisotopic Mass: 373.14601261
• SMILES: N1(C(=O)CCCc2sccc2)CC(C(=O)NCc2ccncc2)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)C(=O)NCc1ccncc1)CCCc1cccs1
• InChI: InChI=1S/C19H23N3O3S/c23-18(5-1-3-16-4-2-12-26-16)22-10-11-25-17(14-22)19(24)21-13-15-6-8-20-9-7-15/h2,4,6-9,12,17H,1,3,5,10-11,13-14H2,(H,21,24)
• InChIKey: BAAWCXMRTPHZET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-4-ylmethyl)-4-[4-(thiophen-2-yl)butanoyl]morpholine-2-carboxamide
• IUPAC Traditional name: N-(pyridin-4-ylmethyl)-4-[4-(thiophen-2-yl)butanoyl]morpholine-2-carboxamide
• Synonyms: N-(4-pyridinylmethyl)-4-[4-(2-thienyl)butanoyl]-2-morpholinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.811737
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3387088
• LogD (pH = 7.4): 1.4467744
• Log P: 1.4483956
• Molar Refractivity: 99.3061 cm^3
• Polarizability: 38.501064 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.28
• LOG S: -1.72
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7