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

• ChemBase ID: 183737
• Molecular Formular: C15H15NO3
• Molecular Mass: 257.2845
• Monoisotopic Mass: 257.10519335
• SMILES: C(=O)(c1occc1)NC[C@@H]1c2c(CCO1)cccc2
• Canonical SMILES: O=C(c1ccco1)NC[C@H]1OCCc2c1cccc2
• InChI: InChI=1S/C15H15NO3/c17-15(13-6-3-8-18-13)16-10-14-12-5-2-1-4-11(12)7-9-19-14/h1-6,8,14H,7,9-10H2,(H,16,17)/t14-/m1/s1
• InChIKey: NWZMQXVXEVYQFP-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S)-3,4-dihydro-1H-2-benzopyran-1-ylmethyl]furan-2-carboxamide
• IUPAC Traditional name: N-[(1S)-3,4-dihydro-1H-2-benzopyran-1-ylmethyl]furan-2-carboxamide

Database IDs

• PubChem SID: 164239647
• PubChem CID: 743427

CALCULATED PROPERTIES

• Acid pKa: 13.989598
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.884962
• LogD (pH = 7.4): 1.884962
• Log P: 1.884962
• Molar Refractivity: 71.0599 cm^3
• Polarizability: 26.882683 Å^3
• Polar Surface Area: 51.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds