1-(azocan-1-yl)-3-[2-methoxy-5-({[2-(morpholin-4-yl)ethyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 385549
• Molecular Formular: C24H41N3O4
• Molecular Mass: 435.60004
• Monoisotopic Mass: 435.30970681
• SMILES: c1(OCC(CN2CCCCCCC2)O)c(ccc(c1)CNCCN1CCOCC1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCCCC1)O)CNCCN1CCOCC1
• InChI: InChI=1S/C24H41N3O4/c1-29-23-8-7-21(18-25-9-12-26-13-15-30-16-14-26)17-24(23)31-20-22(28)19-27-10-5-3-2-4-6-11-27/h7-8,17,22,25,28H,2-6,9-16,18-20H2,1H3
• InChIKey: HXHZUFWPABFUDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azocan-1-yl)-3-[2-methoxy-5-({[2-(morpholin-4-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-(azocan-1-yl)-3-[2-methoxy-5-({[2-(morpholin-4-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-(1-azocanyl)-3-[2-methoxy-5-({[2-(4-morpholinyl)ethyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079113
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.343475
• LogD (pH = 7.4): -1.564313
• Log P: 2.1442091
• Molar Refractivity: 124.6516 cm^3
• Polarizability: 49.26011 Å^3
• Polar Surface Area: 66.43 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 3.13
• LOG S: -1.01
• Polar Surface Area: 66.43 Å^2
• Rotatable Bonds: 10