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

• ChemBase ID: 192205
• Molecular Formular: C19H21NO4
• Molecular Mass: 327.37434
• Monoisotopic Mass: 327.14705816
• SMILES: c1(C(=O)NCC2c3c(CCO2)cccc3)c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C(=O)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C19H21NO4/c1-22-14-7-8-16(17(11-14)23-2)19(21)20-12-18-15-6-4-3-5-13(15)9-10-24-18/h3-8,11,18H,9-10,12H2,1-2H3,(H,20,21)
• InChIKey: NZPHKFPGFWDMST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248115
• PubChem CID: 3741117

CALCULATED PROPERTIES

• Acid pKa: 14.207152
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5093727
• LogD (pH = 7.4): 2.5093727
• Log P: 2.5093727
• Molar Refractivity: 91.5954 cm^3
• Polarizability: 35.040367 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds