12-methyl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,4,10-tetrahydro-1,11-dioxa-3-azatetraphen-10-one

• ChemBase ID: 207128
• Molecular Formular: C26H23NO3
• Molecular Mass: 397.46572
• Monoisotopic Mass: 397.1677936
• SMILES: c12c(c3c(c(=O)o1)cccc3)cc1c(c2C)OCN(C2c3c(CCC2)cccc3)C1
• Canonical SMILES: Cc1c2OCN(Cc2cc2c1oc(=O)c1c2cccc1)C1CCCc2c1cccc2
• InChI: InChI=1S/C26H23NO3/c1-16-24-18(13-22-20-10-4-5-11-21(20)26(28)30-25(16)22)14-27(15-29-24)23-12-6-8-17-7-2-3-9-19(17)23/h2-5,7,9-11,13,23H,6,8,12,14-15H2,1H3
• InChIKey: WODRETOMDXVIDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-methyl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,4,10-tetrahydro-1,11-dioxa-3-azatetraphen-10-one
• IUPAC Traditional name: 12-methyl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,4-dihydro-1,11-dioxa-3-azatetraphen-10-one

Database IDs

• PubChem SID: 164263038
• PubChem CID: 3674115

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.8188114
• LogD (pH = 7.4): 5.8735714
• Log P: 5.874316
• Molar Refractivity: 116.6211 cm^3
• Polarizability: 46.216843 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds