2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]-N-[2-(morpholin-4-yl)ethyl]acetamide

• ChemBase ID: 717007
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: n1c([nH]c2c1ccc(c2)C)COCC(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(NCCN1CCOCC1)COCc1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C17H24N4O3/c1-13-2-3-14-15(10-13)20-16(19-14)11-24-12-17(22)18-4-5-21-6-8-23-9-7-21/h2-3,10H,4-9,11-12H2,1H3,(H,18,22)(H,19,20)
• InChIKey: ZMQYJWQZBPJBNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]-N-[2-(morpholin-4-yl)ethyl]acetamide
• IUPAC Traditional name: 2-[(5-methyl-3H-1,3-benzodiazol-2-yl)methoxy]-N-[2-(morpholin-4-yl)ethyl]acetamide
• Synonyms: 2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]-N-(2-morpholin-4-ylethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.399657
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3701871
• LogD (pH = 7.4): 0.3950662
• Log P: 0.41672942
• Molar Refractivity: 90.8009 cm^3
• Polarizability: 36.367603 Å^3
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.65
• LOG S: -2.18
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 7