1-(1H-1,3-benzodiazol-2-ylmethyl)-4-(furan-3-ylmethyl)-1,4-diazepan-6-ol

• ChemBase ID: 745617
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: n1c([nH]c2c1cccc2)CN1CC(CN(Cc2cocc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)Cc1nc2c([nH]1)cccc2)Cc1cocc1
• InChI: InChI=1S/C18H22N4O2/c23-15-10-21(9-14-5-8-24-13-14)6-7-22(11-15)12-18-19-16-3-1-2-4-17(16)20-18/h1-5,8,13,15,23H,6-7,9-12H2,(H,19,20)
• InChIKey: QNHXXJAYZKXFNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,3-benzodiazol-2-ylmethyl)-4-(furan-3-ylmethyl)-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-(1H-1,3-benzodiazol-2-ylmethyl)-4-(furan-3-ylmethyl)-1,4-diazepan-6-ol
• Synonyms: 1-(1H-benzimidazol-2-ylmethyl)-4-(3-furylmethyl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480082
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0809805
• LogD (pH = 7.4): 0.74360585
• Log P: 1.3555704
• Molar Refractivity: 91.9768 cm^3
• Polarizability: 36.93614 Å^3
• Polar Surface Area: 68.53 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: -2.05
• Polar Surface Area: 68.53 Å^2
• Rotatable Bonds: 4