2-(furan-2-yl)-N-(1-methyl-1H-1,3-benzodiazol-6-yl)azepane-1-carboxamide

• ChemBase ID: 844231
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: C(=O)(N1C(c2occc2)CCCCC1)Nc1cc2n(cnc2cc1)C
• Canonical SMILES: O=C(N1CCCCCC1c1ccco1)Nc1ccc2c(c1)n(C)cn2
• InChI: InChI=1S/C19H22N4O2/c1-22-13-20-15-9-8-14(12-17(15)22)21-19(24)23-10-4-2-3-6-16(23)18-7-5-11-25-18/h5,7-9,11-13,16H,2-4,6,10H2,1H3,(H,21,24)
• InChIKey: MAQBAMFBXLOXFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-N-(1-methyl-1H-1,3-benzodiazol-6-yl)azepane-1-carboxamide
• IUPAC Traditional name: 2-(furan-2-yl)-N-(3-methyl-1,3-benzodiazol-5-yl)azepane-1-carboxamide
• Synonyms: 2-(2-furyl)-N-(1-methyl-1H-benzimidazol-6-yl)azepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.896542
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.648209
• LogD (pH = 7.4): 2.967062
• Log P: 2.9741187
• Molar Refractivity: 96.615 cm^3
• Polarizability: 37.351074 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.43
• LOG S: -3.74
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 2