N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]quinoline-8-sulfonamide

• ChemBase ID: 694486
• Molecular Formular: C30H33N3O6S2
• Molecular Mass: 595.72952
• Monoisotopic Mass: 595.18107779
• SMILES: S(=O)(=O)(N([C@@H]1C(=O)NCCCC1)Cc1cc(c(c(c1)OC)OCCc1cscc1)OC)c1c2ncccc2ccc1
• Canonical SMILES: COc1cc(cc(c1OCCc1cscc1)OC)CN(S(=O)(=O)c1cccc2c1nccc2)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C30H33N3O6S2/c1-37-25-17-22(18-26(38-2)29(25)39-15-11-21-12-16-40-20-21)19-33(24-9-3-4-13-32-30(24)34)41(35,36)27-10-5-7-23-8-6-14-31-28(23)27/h5-8,10,12,14,16-18,20,24H,3-4,9,11,13,15,19H2,1-2H3,(H,32,34)/t24-/m0/s1
• InChIKey: GRHYDHVTTJKYLM-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]quinoline-8-sulfonamide
• IUPAC Traditional name: N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]quinoline-8-sulfonamide
• Synonyms: N-{3,5-dimethoxy-4-[2-(3-thienyl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]-8-quinolinesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.422134
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 4.186354
• LogD (pH = 7.4): 4.1863575
• Log P: 4.186358
• Molar Refractivity: 157.097 cm^3
• Polarizability: 62.757843 Å^3
• Polar Surface Area: 107.06 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 4.38
• LOG S: -4.88
• Polar Surface Area: 107.06 Å^2
• Rotatable Bonds: 8