N-{2-[4-(1H-1,3-benzodiazol-2-ylmethyl)morpholin-2-yl]ethyl}-2,2-dimethylpropanamide

• ChemBase ID: 753418
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: n1c([nH]c2c1cccc2)CN1CC(OCC1)CCNC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)NCCC1OCCN(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H28N4O2/c1-19(2,3)18(24)20-9-8-14-12-23(10-11-25-14)13-17-21-15-6-4-5-7-16(15)22-17/h4-7,14H,8-13H2,1-3H3,(H,20,24)(H,21,22)
• InChIKey: UHCYOQYCGHGFIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-(1H-1,3-benzodiazol-2-ylmethyl)morpholin-2-yl]ethyl}-2,2-dimethylpropanamide
• IUPAC Traditional name: N-{2-[4-(1H-1,3-benzodiazol-2-ylmethyl)morpholin-2-yl]ethyl}-2,2-dimethylpropanamide
• Synonyms: N-{2-[4-(1H-benzimidazol-2-ylmethyl)morpholin-2-yl]ethyl}-2,2-dimethylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480332
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.622903
• LogD (pH = 7.4): 1.9891847
• Log P: 1.9966928
• Molar Refractivity: 97.5443 cm^3
• Polarizability: 39.44367 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.75
• LOG S: -3.21
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6