7-methoxy-N-[(4-phenyloxan-4-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 539988
• Molecular Formular: C23H27NO4
• Molecular Mass: 381.46478
• Monoisotopic Mass: 381.19400835
• SMILES: C1(C(=O)NCC2(c3ccccc3)CCOCC2)Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C23H27NO4/c1-26-20-8-7-17-13-18(15-28-21(17)14-20)22(25)24-16-23(9-11-27-12-10-23)19-5-3-2-4-6-19/h2-8,14,18H,9-13,15-16H2,1H3,(H,24,25)
• InChIKey: KGSHABKGBLPSAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-N-[(4-phenyloxan-4-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: 7-methoxy-N-[(4-phenyloxan-4-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: 7-methoxy-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]chromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.438771
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8713374
• LogD (pH = 7.4): 2.8713377
• Log P: 2.8713377
• Molar Refractivity: 107.4864 cm^3
• Polarizability: 41.97094 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.9
• LOG S: -4.46
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 5