4-{[6-hydroxy-4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methyl}benzoic acid

• ChemBase ID: 536859
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: N1(C(=O)c2c[nH]cc2)CC(CN(Cc2ccc(C(=O)O)cc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1c[nH]cc1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H21N3O4/c22-16-11-20(10-13-1-3-14(4-2-13)18(24)25)7-8-21(12-16)17(23)15-5-6-19-9-15/h1-6,9,16,19,22H,7-8,10-12H2,(H,24,25)
• InChIKey: DNUNCXBMDNCAFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[6-hydroxy-4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methyl}benzoic acid
• IUPAC Traditional name: 4-{[6-hydroxy-4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methyl}benzoic acid
• Synonyms: 4-{[6-hydroxy-4-(1H-pyrrol-3-ylcarbonyl)-1,4-diazepan-1-yl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6704576
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.7164146
• LogD (pH = 7.4): -1.9071122
• Log P: -1.7201076
• Molar Refractivity: 93.57 cm^3
• Polarizability: 35.288677 Å^3
• Polar Surface Area: 96.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.5
• LOG S: -2.59
• Polar Surface Area: 96.87 Å^2
• Rotatable Bonds: 4