2-methyl-5-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]-1H-1,3-benzodiazole

• ChemBase ID: 403615
• Molecular Formular: C23H28N4O
• Molecular Mass: 376.49462
• Monoisotopic Mass: 376.22631154
• SMILES: n1c([nH]c2c1cc(C(=O)N1CCN(CCC1)CCCc1ccccc1)cc2)C
• Canonical SMILES: Cc1nc2c([nH]1)ccc(c2)C(=O)N1CCCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C23H28N4O/c1-18-24-21-11-10-20(17-22(21)25-18)23(28)27-14-6-13-26(15-16-27)12-5-9-19-7-3-2-4-8-19/h2-4,7-8,10-11,17H,5-6,9,12-16H2,1H3,(H,24,25)
• InChIKey: FYHJJNURVCZXMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-methyl-5-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]-1H-1,3-benzodiazole
• Synonyms: 2-methyl-5-{[4-(3-phenylpropyl)-1,4-diazepan-1-yl]carbonyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.203584
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.016975597
• LogD (pH = 7.4): 2.0284798
• Log P: 3.0453434
• Molar Refractivity: 113.1651 cm^3
• Polarizability: 44.326035 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.59
• LOG S: -4.16
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5