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

• ChemBase ID: 529665
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: n1c([nH]c2c1ccc(c2)C)COCC(=O)NC1C(=O)NCCCC1
• Canonical SMILES: O=C(NC1CCCCNC1=O)COCc1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C17H22N4O3/c1-11-5-6-12-14(8-11)20-15(19-12)9-24-10-16(22)21-13-4-2-3-7-18-17(13)23/h5-6,8,13H,2-4,7,9-10H2,1H3,(H,18,23)(H,19,20)(H,21,22)
• InChIKey: CAVTVBZRBMJKCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.3408165
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.46276805
• LogD (pH = 7.4): 0.57197607
• Log P: 0.5736245
• Molar Refractivity: 88.3981 cm^3
• Polarizability: 35.363026 Å^3
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.94
• LOG S: -2.41
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 5