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

• ChemBase ID: 701323
• Molecular Formular: C22H34N4O4
• Molecular Mass: 418.52976
• Monoisotopic Mass: 418.25800559
• SMILES: n1(c(ncc1)C)CCCNCc1cc(c(OCC(CN2CCOCC2)O)cc1)OC
• Canonical SMILES: COc1cc(CNCCCn2ccnc2C)ccc1OCC(CN1CCOCC1)O
• InChI: InChI=1S/C22H34N4O4/c1-18-24-7-9-26(18)8-3-6-23-15-19-4-5-21(22(14-19)28-2)30-17-20(27)16-25-10-12-29-13-11-25/h4-5,7,9,14,20,23,27H,3,6,8,10-13,15-17H2,1-2H3
• InChIKey: HCEWJZQTHOYOCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078632
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.7757764
• LogD (pH = 7.4): -1.9391428
• Log P: 0.47601262
• Molar Refractivity: 116.5351 cm^3
• Polarizability: 45.512535 Å^3
• Polar Surface Area: 81.01 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 0.94
• LOG S: -2.54
• Polar Surface Area: 81.01 Å^2
• Rotatable Bonds: 11