N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]naphthalene-1-sulfonamide

• ChemBase ID: 537603
• Molecular Formular: C31H33N3O5S
• Molecular Mass: 559.67582
• Monoisotopic Mass: 559.21409217
• SMILES: S(=O)(=O)(N([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1ncccc1)OC)c1c2c(ccc1)cccc2
• Canonical SMILES: COc1cc(ccc1OCCc1ccccn1)CN(S(=O)(=O)c1cccc2c1cccc2)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C31H33N3O5S/c1-38-29-21-23(15-16-28(29)39-20-17-25-11-4-6-18-32-25)22-34(27-13-5-7-19-33-31(27)35)40(36,37)30-14-8-10-24-9-2-3-12-26(24)30/h2-4,6,8-12,14-16,18,21,27H,5,7,13,17,19-20,22H2,1H3,(H,33,35)/t27-/m0/s1
• InChIKey: ZNBIFOJQAUMXCC-MHZLTWQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]naphthalene-1-sulfonamide
• IUPAC Traditional name: N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]naphthalene-1-sulfonamide
• Synonyms: N-{3-methoxy-4-[2-(2-pyridinyl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]-1-naphthalenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.633925
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.019613
• LogD (pH = 7.4): 4.2045507
• Log P: 4.2075605
• Molar Refractivity: 153.3222 cm^3
• Polarizability: 61.565693 Å^3
• Polar Surface Area: 97.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.78
• LOG S: -4.87
• Polar Surface Area: 97.83 Å^2
• Rotatable Bonds: 8