1-(4-methoxyphenoxy)-3-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]propan-2-ol

• ChemBase ID: 78637
• Molecular Formular: C20H26N2O4S
• Molecular Mass: 390.49644
• Monoisotopic Mass: 390.16132832
• SMILES: OC(CN1CCN(CCC1)C(=O)c1sccc1)COc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OCC(CN1CCCN(CC1)C(=O)c1cccs1)O
• InChI: InChI=1S/C20H26N2O4S/c1-25-17-5-7-18(8-6-17)26-15-16(23)14-21-9-3-10-22(12-11-21)20(24)19-4-2-13-27-19/h2,4-8,13,16,23H,3,9-12,14-15H2,1H3
• InChIKey: AIWPHFPVMKTQKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenoxy)-3-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]propan-2-ol
• IUPAC Traditional name: 1-(4-methoxyphenoxy)-3-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]propan-2-ol
• Synonyms: {4-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,4-diazepan-1-yl}(2-thienyl)methanone

Database IDs

• MDL Number: MFCD01763477
• PubChem SID: 162043400
• PubChem CID: 2794564

CALCULATED PROPERTIES

• Acid pKa: 14.078994
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.27345818
• LogD (pH = 7.4): 1.7458745
• Log P: 1.9472424
• Molar Refractivity: 105.7131 cm^3
• Polarizability: 40.793087 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true