2-[6-hydroxy-4-(quinoline-3-carbonyl)-1,4-diazepan-1-yl]acetic acid

• ChemBase ID: 686817
• Molecular Formular: C17H19N3O4
• Molecular Mass: 329.35046
• Monoisotopic Mass: 329.1375561
• SMILES: N1(C(=O)c2cc3c(nc2)cccc3)CC(CN(CC(=O)O)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1cnc2c(c1)cccc2)CC(=O)O
• InChI: InChI=1S/C17H19N3O4/c21-14-9-19(11-16(22)23)5-6-20(10-14)17(24)13-7-12-3-1-2-4-15(12)18-8-13/h1-4,7-8,14,21H,5-6,9-11H2,(H,22,23)
• InChIKey: RYSOICIDRFRUFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-hydroxy-4-(quinoline-3-carbonyl)-1,4-diazepan-1-yl]acetic acid
• IUPAC Traditional name: [6-hydroxy-4-(quinoline-3-carbonyl)-1,4-diazepan-1-yl]acetic acid
• Synonyms: [6-hydroxy-4-(quinolin-3-ylcarbonyl)-1,4-diazepan-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.87855834
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.593143
• LogD (pH = 7.4): -2.68451
• Log P: -2.595421
• Molar Refractivity: 86.9483 cm^3
• Polarizability: 34.606407 Å^3
• Polar Surface Area: 93.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.28
• LOG S: -5.22
• Polar Surface Area: 93.97 Å^2
• Rotatable Bonds: 3