3-[2-(4-methoxyphenyl)ethyl]-12-methyl-2,3,4,6,7,8,9,10-octahydro-1,11-dioxa-3-azatetraphen-10-one

• ChemBase ID: 202015
• Molecular Formular: C25H27NO4
• Molecular Mass: 405.48618
• Monoisotopic Mass: 405.19400835
• SMILES: c12c(c3c(c(=O)o1)CCCC3)cc1c(c2C)OCN(C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1COc2c(C1)cc1c(c2C)oc(=O)c2c1CCCC2
• InChI: InChI=1S/C25H27NO4/c1-16-23-18(13-22-20-5-3-4-6-21(20)25(27)30-24(16)22)14-26(15-29-23)12-11-17-7-9-19(28-2)10-8-17/h7-10,13H,3-6,11-12,14-15H2,1-2H3
• InChIKey: IZFVUFKFKNDUEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-methoxyphenyl)ethyl]-12-methyl-2,3,4,6,7,8,9,10-octahydro-1,11-dioxa-3-azatetraphen-10-one
• IUPAC Traditional name: 3-[2-(4-methoxyphenyl)ethyl]-12-methyl-2,4,6,7,8,9-hexahydro-1,11-dioxa-3-azatetraphen-10-one

Database IDs

• PubChem SID: 164257925
• PubChem CID: 1762821

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.630385
• LogD (pH = 7.4): 4.987769
• Log P: 4.994902
• Molar Refractivity: 116.3059 cm^3
• Polarizability: 44.968998 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds