N-[3-(furan-2-yl)propyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 776937
• Molecular Formular: C17H19NO3
• Molecular Mass: 285.33766
• Monoisotopic Mass: 285.13649347
• SMILES: C1(C(=O)NCCCc2occc2)Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCCc1ccco1
• InChI: InChI=1S/C17H19NO3/c19-17(18-9-3-6-15-7-4-10-20-15)14-11-13-5-1-2-8-16(13)21-12-14/h1-2,4-5,7-8,10,14H,3,6,9,11-12H2,(H,18,19)
• InChIKey: QBSINWIWVMWKDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(furan-2-yl)propyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-[3-(furan-2-yl)propyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-[3-(2-furyl)propyl]chromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.12137
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4574592
• LogD (pH = 7.4): 2.4574592
• Log P: 2.4574592
• Molar Refractivity: 79.7501 cm^3
• Polarizability: 30.831396 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: 2.72
• LOG S: -3.6
• Polar Surface Area: 51.47 Å^2
• Rotatable Bonds: 5