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

• ChemBase ID: 404468
• Molecular Formular: C15H23N3O2
• Molecular Mass: 277.36202
• Monoisotopic Mass: 277.17902699
• SMILES: c1(nc2c([nH]1)ccc(c2)C)C(NC(CO)CO)C(C)C
• Canonical SMILES: OCC(NC(c1nc2c([nH]1)ccc(c2)C)C(C)C)CO
• InChI: InChI=1S/C15H23N3O2/c1-9(2)14(16-11(7-19)8-20)15-17-12-5-4-10(3)6-13(12)18-15/h4-6,9,11,14,16,19-20H,7-8H2,1-3H3,(H,17,18)
• InChIKey: ZRPXRRIIHNQBIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.669631
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.60800195
• LogD (pH = 7.4): 1.0727276
• Log P: 1.5402632
• Molar Refractivity: 78.329 cm^3
• Polarizability: 32.066498 Å^3
• Polar Surface Area: 81.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.92
• LOG S: -1.86
• Polar Surface Area: 81.17 Å^2
• Rotatable Bonds: 6