2-cyclopropyl-4-(4-methanesulfonyl-1,4-diazepane-1-carbonyl)quinoline

• ChemBase ID: 581921
• Molecular Formular: C19H23N3O3S
• Molecular Mass: 373.46922
• Monoisotopic Mass: 373.14601261
• SMILES: S(=O)(=O)(N1CCN(C(=O)c2cc(nc3c2cccc3)C2CC2)CCC1)C
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)C1CC1)N1CCCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C19H23N3O3S/c1-26(24,25)22-10-4-9-21(11-12-22)19(23)16-13-18(14-7-8-14)20-17-6-3-2-5-15(16)17/h2-3,5-6,13-14H,4,7-12H2,1H3
• InChIKey: PHZZHWZOPNQHFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-4-(4-methanesulfonyl-1,4-diazepane-1-carbonyl)quinoline
• IUPAC Traditional name: 2-cyclopropyl-4-(4-methanesulfonyl-1,4-diazepane-1-carbonyl)quinoline
• Synonyms: 2-cyclopropyl-4-{[4-(methylsulfonyl)-1,4-diazepan-1-yl]carbonyl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.96756345
• LogD (pH = 7.4): 0.96905273
• Log P: 0.96907175
• Molar Refractivity: 99.6295 cm^3
• Polarizability: 40.12654 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.37
• LOG S: -3.09
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 2