methyl 2-(3,4-dihydro-2H-1-benzopyran-3-amido)benzoate

• ChemBase ID: 220706
• Molecular Formular: C18H17NO4
• Molecular Mass: 311.33188
• Monoisotopic Mass: 311.11575803
• SMILES: C(=O)(C1Cc2c(OC1)cccc2)Nc1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1NC(=O)C1COc2c(C1)cccc2
• InChI: InChI=1S/C18H17NO4/c1-22-18(21)14-7-3-4-8-15(14)19-17(20)13-10-12-6-2-5-9-16(12)23-11-13/h2-9,13H,10-11H2,1H3,(H,19,20)
• InChIKey: ZNHXUZDATLKIAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3,4-dihydro-2H-1-benzopyran-3-amido)benzoate
• IUPAC Traditional name: methyl 2-(3,4-dihydro-2H-1-benzopyran-3-amido)benzoate

Database IDs

• PubChem SID: 164276616
• PubChem CID: 16957424

CALCULATED PROPERTIES

• Acid pKa: 12.239315
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7664626
• LogD (pH = 7.4): 3.7664566
• Log P: 3.7664626
• Molar Refractivity: 86.8203 cm^3
• Polarizability: 32.85788 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds