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

• ChemBase ID: 628674
• Molecular Formular: C20H32N4O3
• Molecular Mass: 376.49308
• Monoisotopic Mass: 376.2474409
• SMILES: n1c(c[nH]c1)CCNCc1cc(c(OCC(CN(CC)CC)O)cc1)OC
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CNCCc1nc[nH]c1)O)CC
• InChI: InChI=1S/C20H32N4O3/c1-4-24(5-2)13-18(25)14-27-19-7-6-16(10-20(19)26-3)11-21-9-8-17-12-22-15-23-17/h6-7,10,12,15,18,21,25H,4-5,8-9,11,13-14H2,1-3H3,(H,22,23)
• InChIKey: OHZGEYATZLGMSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.926201
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -5.8041472
• LogD (pH = 7.4): -2.6084156
• Log P: 1.2426653
• Molar Refractivity: 107.4558 cm^3
• Polarizability: 41.939373 Å^3
• Polar Surface Area: 82.64 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.2
• LOG S: -1.57
• Polar Surface Area: 82.64 Å^2
• Rotatable Bonds: 9