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

• ChemBase ID: 561126
• Molecular Formular: C20H30N4O4
• Molecular Mass: 390.4766
• Monoisotopic Mass: 390.22670546
• SMILES: n1cn(cc1)CCNCc1cc(c(OCC(CN2CCOCC2)O)cc1)OC
• Canonical SMILES: COc1cc(CNCCn2cncc2)ccc1OCC(CN1CCOCC1)O
• InChI: InChI=1S/C20H30N4O4/c1-26-20-12-17(13-21-4-6-24-7-5-22-16-24)2-3-19(20)28-15-18(25)14-23-8-10-27-11-9-23/h2-3,5,7,12,16,18,21,25H,4,6,8-11,13-15H2,1H3
• InChIKey: KMQOTGZYRAIROF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078623
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.2006593
• LogD (pH = 7.4): -1.3593764
• Log P: 0.29298815
• Molar Refractivity: 107.229 cm^3
• Polarizability: 41.91193 Å^3
• Polar Surface Area: 81.01 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 0.36
• LOG S: -1.14
• Polar Surface Area: 81.01 Å^2
• Rotatable Bonds: 10