10-[4-(1-hydroxypropyl)-2-methoxyphenoxy]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-one

• ChemBase ID: 187061
• Molecular Formular: C24H19NO5
• Molecular Mass: 401.41136
• Monoisotopic Mass: 401.12632271
• SMILES: c12c3c(onc3ccc2Oc2c(cc(cc2)C(O)CC)OC)c2c(C1=O)cccc2
• Canonical SMILES: COc1cc(ccc1Oc1ccc2c3c1C(=O)c1ccccc1c3on2)C(CC)O
• InChI: InChI=1S/C24H19NO5/c1-3-17(26)13-8-10-18(20(12-13)28-2)29-19-11-9-16-21-22(19)23(27)14-6-4-5-7-15(14)24(21)30-25-16/h4-12,17,26H,3H2,1-2H3
• InChIKey: MMQFGDDRJDGHHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-[4-(1-hydroxypropyl)-2-methoxyphenoxy]-15-oxa-14-azatetracyclo[7.6.1.0^2,^7.0^1^3,^1^6]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-one
• IUPAC Traditional name: 10-[4-(1-hydroxypropyl)-2-methoxyphenoxy]-15-oxa-14-azatetracyclo[7.6.1.0^2,^7.0^1^3,^1^6]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-one

Database IDs

• PubChem SID: 164242971
• PubChem CID: 5094429

CALCULATED PROPERTIES

• Acid pKa: 14.425876
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.280815
• LogD (pH = 7.4): 4.2808156
• Log P: 4.2808156
• Molar Refractivity: 111.5721 cm^3
• Polarizability: 45.12153 Å^3
• Polar Surface Area: 81.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds