4-(4-methoxyphenyl)-N-(1-methyl-1H-indol-4-yl)oxane-4-carboxamide

• ChemBase ID: 225466
• Molecular Formular: C22H24N2O3
• Molecular Mass: 364.43756
• Monoisotopic Mass: 364.17869264
• SMILES: c12ccn(c1cccc2NC(=O)C1(c2ccc(cc2)OC)CCOCC1)C
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)C(=O)Nc1cccc2c1ccn2C
• InChI: InChI=1S/C22H24N2O3/c1-24-13-10-18-19(4-3-5-20(18)24)23-21(25)22(11-14-27-15-12-22)16-6-8-17(26-2)9-7-16/h3-10,13H,11-12,14-15H2,1-2H3,(H,23,25)
• InChIKey: VQIXYMPDMVQEEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-N-(1-methyl-1H-indol-4-yl)oxane-4-carboxamide
• IUPAC Traditional name: 4-(4-methoxyphenyl)-N-(1-methylindol-4-yl)oxane-4-carboxamide

Database IDs

• PubChem SID: 164281376
• PubChem CID: 56763663

CALCULATED PROPERTIES

• Acid pKa: 12.8164215
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.486547
• LogD (pH = 7.4): 3.4865456
• Log P: 3.486547
• Molar Refractivity: 106.7141 cm^3
• Polarizability: 41.62208 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds