N-methyl-N-[2-(oxan-4-yl)ethyl]furan-2-carboxamide

• ChemBase ID: 524811
• Molecular Formular: C13H19NO3
• Molecular Mass: 237.29486
• Monoisotopic Mass: 237.13649347
• SMILES: C(=O)(c1occc1)N(CCC1CCOCC1)C
• Canonical SMILES: CN(C(=O)c1ccco1)CCC1CCOCC1
• InChI: InChI=1S/C13H19NO3/c1-14(13(15)12-3-2-8-17-12)7-4-11-5-9-16-10-6-11/h2-3,8,11H,4-7,9-10H2,1H3
• InChIKey: QYOWFBPBOIZPRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[2-(oxan-4-yl)ethyl]furan-2-carboxamide
• IUPAC Traditional name: N-methyl-N-[2-(oxan-4-yl)ethyl]furan-2-carboxamide
• Synonyms: N-methyl-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]-2-furamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1198866
• LogD (pH = 7.4): 1.1198866
• Log P: 1.1198866
• Molar Refractivity: 65.2922 cm^3
• Polarizability: 24.753296 Å^3
• Polar Surface Area: 42.68 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: 0.56
• LOG S: -1.71
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 4