1-[3-({[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl](methyl)amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol

• ChemBase ID: 767065
• Molecular Formular: C23H29ClN4O3
• Molecular Mass: 444.95436
• Monoisotopic Mass: 444.19281849
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CN(Cc1cc(OCC(CN2CCOCC2)O)ccc1)C
• Canonical SMILES: CN(Cc1nc2c([nH]1)ccc(c2)Cl)Cc1cccc(c1)OCC(CN1CCOCC1)O
• InChI: InChI=1S/C23H29ClN4O3/c1-27(15-23-25-21-6-5-18(24)12-22(21)26-23)13-17-3-2-4-20(11-17)31-16-19(29)14-28-7-9-30-10-8-28/h2-6,11-12,19,29H,7-10,13-16H2,1H3,(H,25,26)
• InChIKey: FZJGVPFSYNXQTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-({[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl](methyl)amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol
• IUPAC Traditional name: 1-[3-({[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl](methyl)amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol
• Synonyms: 1-(3-{[[(5-chloro-1H-benzimidazol-2-yl)methyl](methyl)amino]methyl}phenoxy)-3-(4-morpholinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.378328
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.06286441
• LogD (pH = 7.4): 2.3959734
• Log P: 2.614723
• Molar Refractivity: 121.7749 cm^3
• Polarizability: 48.826496 Å^3
• Polar Surface Area: 73.85 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.14
• LOG S: -2.48
• Polar Surface Area: 73.85 Å^2
• Rotatable Bonds: 9