N-(1H-1,3-benzodiazol-2-yl)-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]acetamide

• ChemBase ID: 646914
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: c1(nc2c([nH]1)cccc2)NC(=O)CN1CCN(C(=O)C2OCCC2)CCC1
• Canonical SMILES: O=C(Nc1nc2c([nH]1)cccc2)CN1CCCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C19H25N5O3/c25-17(22-19-20-14-5-1-2-6-15(14)21-19)13-23-8-4-9-24(11-10-23)18(26)16-7-3-12-27-16/h1-2,5-6,16H,3-4,7-13H2,(H2,20,21,22,25)
• InChIKey: JRDMAGMKEDOXRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-yl)-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]acetamide
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-yl)-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]acetamide
• Synonyms: N-1H-benzimidazol-2-yl-2-[4-(tetrahydrofuran-2-ylcarbonyl)-1,4-diazepan-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.553111
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.0012843786
• LogD (pH = 7.4): 0.6288915
• Log P: 0.6505687
• Molar Refractivity: 101.6602 cm^3
• Polarizability: 39.919945 Å^3
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.73
• LOG S: -3.38
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 4