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

• ChemBase ID: 770307
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: N1(C(=O)c2c[nH]cc2)CC(CN(Cc2nc3c([nH]2)cccc3)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1c[nH]cc1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H21N5O2/c24-14-10-22(12-17-20-15-3-1-2-4-16(15)21-17)7-8-23(11-14)18(25)13-5-6-19-9-13/h1-6,9,14,19,24H,7-8,10-12H2,(H,20,21)
• InChIKey: FBSQKVAWOGPNLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,3-benzodiazol-2-ylmethyl)-4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-(1H-1,3-benzodiazol-2-ylmethyl)-4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-6-ol
• Synonyms: 1-(1H-benzimidazol-2-ylmethyl)-4-(1H-pyrrol-3-ylcarbonyl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.479692
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.018678777
• LogD (pH = 7.4): 0.6339316
• Log P: 0.65180475
• Molar Refractivity: 94.5513 cm^3
• Polarizability: 37.245544 Å^3
• Polar Surface Area: 88.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.02
• LOG S: -2.97
• Polar Surface Area: 88.25 Å^2
• Rotatable Bonds: 3