1-(azocan-1-yl)-3-[4-({[3-(1H-imidazol-1-yl)propyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol

• ChemBase ID: 839871
• Molecular Formular: C24H38N4O3
• Molecular Mass: 430.58352
• Monoisotopic Mass: 430.2943911
• SMILES: n1cn(cc1)CCCNCc1cc(c(OCC(CN2CCCCCCC2)O)cc1)OC
• Canonical SMILES: COc1cc(CNCCCn2cncc2)ccc1OCC(CN1CCCCCCC1)O
• InChI: InChI=1S/C24H38N4O3/c1-30-24-16-21(17-25-10-7-14-28-15-11-26-20-28)8-9-23(24)31-19-22(29)18-27-12-5-3-2-4-6-13-27/h8-9,11,15-16,20,22,25,29H,2-7,10,12-14,17-19H2,1H3
• InChIKey: SFFAQBGKDHLWDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azocan-1-yl)-3-[4-({[3-(1H-imidazol-1-yl)propyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol
• IUPAC Traditional name: 1-(azocan-1-yl)-3-[4-({[3-(imidazol-1-yl)propyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol
• Synonyms: 1-(1-azocanyl)-3-[4-({[3-(1H-imidazol-1-yl)propyl]amino}methyl)-2-methoxyphenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079124
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.755907
• LogD (pH = 7.4): -1.8639059
• Log P: 2.3109517
• Molar Refractivity: 124.3639 cm^3
• Polarizability: 48.57355 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 3.0
• LOG S: -3.05
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 11