N-(1H-1,3-benzodiazol-2-yl)-2-{methyl[2-(oxan-2-yl)ethyl]amino}acetamide

• ChemBase ID: 677856
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: c1(nc2c([nH]1)cccc2)NC(=O)CN(CCC1OCCCC1)C
• Canonical SMILES: CN(CC(=O)Nc1nc2c([nH]1)cccc2)CCC1CCCCO1
• InChI: InChI=1S/C17H24N4O2/c1-21(10-9-13-6-4-5-11-23-13)12-16(22)20-17-18-14-7-2-3-8-15(14)19-17/h2-3,7-8,13H,4-6,9-12H2,1H3,(H2,18,19,20,22)
• InChIKey: NWBBXVLTZUYEKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-yl)-2-{methyl[2-(oxan-2-yl)ethyl]amino}acetamide
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-yl)-2-{methyl[2-(oxan-2-yl)ethyl]amino}acetamide
• Synonyms: N-1H-benzimidazol-2-yl-2-{methyl[2-(tetrahydro-2H-pyran-2-yl)ethyl]amino}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.558937
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.07419232
• LogD (pH = 7.4): 1.6757822
• Log P: 1.9960803
• Molar Refractivity: 90.4549 cm^3
• Polarizability: 35.752716 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: 2.85
• LOG S: -3.94
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6