3-{[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl](methyl)amino}propane-1,2-diol

• ChemBase ID: 720154
• Molecular Formular: C13H18ClN3O2
• Molecular Mass: 283.75392
• Monoisotopic Mass: 283.10875451
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CCN(CC(O)CO)C
• Canonical SMILES: OCC(CN(CCc1nc2c([nH]1)ccc(c2)Cl)C)O
• InChI: InChI=1S/C13H18ClN3O2/c1-17(7-10(19)8-18)5-4-13-15-11-3-2-9(14)6-12(11)16-13/h2-3,6,10,18-19H,4-5,7-8H2,1H3,(H,15,16)
• InChIKey: KDBAIJZUJHGMOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl](methyl)amino}propane-1,2-diol
• IUPAC Traditional name: 3-{[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl](methyl)amino}propane-1,2-diol
• Synonyms: 3-[[2-(5-chloro-1H-benzimidazol-2-yl)ethyl](methyl)amino]propane-1,2-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.325708
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.9854357
• LogD (pH = 7.4): -0.04821364
• Log P: 0.7946877
• Molar Refractivity: 74.5972 cm^3
• Polarizability: 30.247322 Å^3
• Polar Surface Area: 72.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.99
• LOG S: -1.11
• Polar Surface Area: 72.38 Å^2
• Rotatable Bonds: 6