4-[2-(2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)acetamido]benzamide

• ChemBase ID: 226820
• Molecular Formular: C20H22N2O3
• Molecular Mass: 338.40028
• Monoisotopic Mass: 338.16304257
• SMILES: O1c2c(cc(CC(=O)Nc3ccc(C(=O)N)cc3)cc2)CCC1(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)N)Cc1ccc2c(c1)CCC(O2)(C)C
• InChI: InChI=1S/C20H22N2O3/c1-20(2)10-9-15-11-13(3-8-17(15)25-20)12-18(23)22-16-6-4-14(5-7-16)19(21)24/h3-8,11H,9-10,12H2,1-2H3,(H2,21,24)(H,22,23)
• InChIKey: JUJZFTNHIUWCCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)acetamido]benzamide
• IUPAC Traditional name: 4-[2-(2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl)acetamido]benzamide

Database IDs

• PubChem SID: 164282730
• PubChem CID: 71753970

CALCULATED PROPERTIES

• Acid pKa: 13.381161
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9198737
• LogD (pH = 7.4): 2.9198735
• Log P: 2.919874
• Molar Refractivity: 98.1521 cm^3
• Polarizability: 36.70778 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds