N-[3-(furan-2-yl)propyl]-2-methyloxane-2-carboxamide

• ChemBase ID: 774902
• Molecular Formular: C14H21NO3
• Molecular Mass: 251.32144
• Monoisotopic Mass: 251.15214354
• SMILES: C(=O)(C1(OCCCC1)C)NCCCc1occc1
• Canonical SMILES: O=C(C1(C)CCCCO1)NCCCc1ccco1
• InChI: InChI=1S/C14H21NO3/c1-14(8-2-3-11-18-14)13(16)15-9-4-6-12-7-5-10-17-12/h5,7,10H,2-4,6,8-9,11H2,1H3,(H,15,16)
• InChIKey: LPJKINKBFMTCQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(furan-2-yl)propyl]-2-methyloxane-2-carboxamide
• IUPAC Traditional name: N-[3-(furan-2-yl)propyl]-2-methyloxane-2-carboxamide
• Synonyms: N-[3-(2-furyl)propyl]-2-methyltetrahydro-2H-pyran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.842743
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8763967
• LogD (pH = 7.4): 1.8763967
• Log P: 1.8763967
• Molar Refractivity: 68.9301 cm^3
• Polarizability: 26.791891 Å^3
• Polar Surface Area: 51.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.52
• LOG S: -2.33
• Polar Surface Area: 51.47 Å^2
• Rotatable Bonds: 5