2-{[3-(1,4-diazepan-1-ylmethyl)-6-methoxyquinolin-2-yl]sulfanyl}acetic acid

• ChemBase ID: 581419
• Molecular Formular: C18H23N3O3S
• Molecular Mass: 361.45852
• Monoisotopic Mass: 361.14601261
• SMILES: c1(c(nc2c(c1)cc(cc2)OC)SCC(=O)O)CN1CCCNCC1
• Canonical SMILES: COc1ccc2c(c1)cc(c(n2)SCC(=O)O)CN1CCNCCC1
• InChI: InChI=1S/C18H23N3O3S/c1-24-15-3-4-16-13(10-15)9-14(18(20-16)25-12-17(22)23)11-21-7-2-5-19-6-8-21/h3-4,9-10,19H,2,5-8,11-12H2,1H3,(H,22,23)
• InChIKey: WIFFKIFFVZNEBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(1,4-diazepan-1-ylmethyl)-6-methoxyquinolin-2-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[3-(1,4-diazepan-1-ylmethyl)-6-methoxyquinolin-2-yl]sulfanyl}acetic acid
• Synonyms: {[3-(1,4-diazepan-1-ylmethyl)-6-methoxyquinolin-2-yl]thio}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4536338
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6509215
• LogD (pH = 7.4): -0.7018129
• Log P: -0.6706351
• Molar Refractivity: 99.9106 cm^3
• Polarizability: 40.08083 Å^3
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.78
• LOG S: -5.43
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 6