1-(diethylamino)-3-[2-methoxy-4-({[3-(2-methyl-1H-imidazol-1-yl)propyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 419247
• Molecular Formular: C22H36N4O3
• Molecular Mass: 404.54624
• Monoisotopic Mass: 404.27874103
• SMILES: n1(c(ncc1)C)CCCNCc1cc(c(OCC(CN(CC)CC)O)cc1)OC
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CNCCCn1ccnc1C)O)CC
• InChI: InChI=1S/C22H36N4O3/c1-5-25(6-2)16-20(27)17-29-21-9-8-19(14-22(21)28-4)15-23-10-7-12-26-13-11-24-18(26)3/h8-9,11,13-14,20,23,27H,5-7,10,12,15-17H2,1-4H3
• InChIKey: UTYIMDUWFCVGBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(diethylamino)-3-[2-methoxy-4-({[3-(2-methyl-1H-imidazol-1-yl)propyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-(diethylamino)-3-[2-methoxy-4-({[3-(2-methylimidazol-1-yl)propyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-(diethylamino)-3-[2-methoxy-4-({[3-(2-methyl-1H-imidazol-1-yl)propyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079094
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -6.092863
• LogD (pH = 7.4): -2.8053102
• Log P: 1.408129
• Molar Refractivity: 116.9578 cm^3
• Polarizability: 45.54104 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.01
• LOG S: -3.09
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 10