N-({3-[3-(pyridin-4-yl)propoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)naphthalene-1-sulfonamide

• ChemBase ID: 321343
• Molecular Formular: C31H29N3O3S
• Molecular Mass: 523.64526
• Monoisotopic Mass: 523.1929628
• SMILES: S(=O)(=O)(N(Cc1cc(OCCCc2ccncc2)ccc1)Cc1ccncc1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=S(=O)(c1cccc2c1cccc2)N(Cc1ccncc1)Cc1cccc(c1)OCCCc1ccncc1
• InChI: InChI=1S/C31H29N3O3S/c35-38(36,31-12-4-9-28-8-1-2-11-30(28)31)34(23-26-15-19-33-20-16-26)24-27-6-3-10-29(22-27)37-21-5-7-25-13-17-32-18-14-25/h1-4,6,8-20,22H,5,7,21,23-24H2
• InChIKey: OHZOJNXHIBMLCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-[3-(pyridin-4-yl)propoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)naphthalene-1-sulfonamide
• IUPAC Traditional name: N-({3-[3-(pyridin-4-yl)propoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)naphthalene-1-sulfonamide
• Synonyms: N-(4-pyridinylmethyl)-N-{3-[3-(4-pyridinyl)propoxy]benzyl}-1-naphthalenesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.874447
• LogD (pH = 7.4): 5.320459
• Log P: 5.3297386
• Molar Refractivity: 149.8027 cm^3
• Polarizability: 59.926483 Å^3
• Polar Surface Area: 72.39 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 5.24
• LOG S: -5.47
• Polar Surface Area: 72.39 Å^2
• Rotatable Bonds: 10