N-(1-methoxypropan-2-yl)-9H-xanthene-9-carboxamide

• ChemBase ID: 191620
• Molecular Formular: C18H19NO3
• Molecular Mass: 297.34836
• Monoisotopic Mass: 297.13649347
• SMILES: C(=O)(C1c2c(Oc3c1cccc3)cccc2)NC(COC)C
• Canonical SMILES: COCC(NC(=O)C1c2ccccc2Oc2c1cccc2)C
• InChI: InChI=1S/C18H19NO3/c1-12(11-21-2)19-18(20)17-13-7-3-5-9-15(13)22-16-10-6-4-8-14(16)17/h3-10,12,17H,11H2,1-2H3,(H,19,20)
• InChIKey: WQXAKWGCQICCTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methoxypropan-2-yl)-9H-xanthene-9-carboxamide
• IUPAC Traditional name: N-(1-methoxypropan-2-yl)-9H-xanthene-9-carboxamide

Database IDs

• PubChem SID: 164247530
• PubChem CID: 2905426

CALCULATED PROPERTIES

• Acid pKa: 14.989707
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6011586
• LogD (pH = 7.4): 2.6011586
• Log P: 2.6011586
• Molar Refractivity: 84.3991 cm^3
• Polarizability: 32.866383 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds