N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)benzamide

• ChemBase ID: 182802
• Molecular Formular: C17H17NO2
• Molecular Mass: 267.32238
• Monoisotopic Mass: 267.12592879
• SMILES: C(=O)(NCC1c2c(CCO1)cccc2)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C17H17NO2/c19-17(14-7-2-1-3-8-14)18-12-16-15-9-5-4-6-13(15)10-11-20-16/h1-9,16H,10-12H2,(H,18,19)
• InChIKey: FZOYTDDGZNWYDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)benzamide
• IUPAC Traditional name: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)benzamide

Database IDs

• PubChem SID: 164238712
• PubChem CID: 3720029

CALCULATED PROPERTIES

• Acid pKa: 14.968304
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8247151
• LogD (pH = 7.4): 2.8247154
• Log P: 2.8247154
• Molar Refractivity: 78.669 cm^3
• Polarizability: 30.00099 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds