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

• ChemBase ID: 784514
• Molecular Formular: C16H21NO3
• Molecular Mass: 275.34284
• Monoisotopic Mass: 275.15214354
• SMILES: O1c2c(CC[C@@H]1CNC(=O)C1CCOCC1)cccc2
• Canonical SMILES: O=C(C1CCOCC1)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C16H21NO3/c18-16(13-7-9-19-10-8-13)17-11-14-6-5-12-3-1-2-4-15(12)20-14/h1-4,13-14H,5-11H2,(H,17,18)/t14-/m1/s1
• InChIKey: IVPRODKMMWXNCI-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]oxane-4-carboxamide
• IUPAC Traditional name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]oxane-4-carboxamide
• Synonyms: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]tetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.556337
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8026673
• LogD (pH = 7.4): 1.8026674
• Log P: 1.8026674
• Molar Refractivity: 76.2463 cm^3
• Polarizability: 29.789904 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.53
• LOG S: -2.52
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 3