2,5-dimethoxy-N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]benzene-1-sulfonamide

• ChemBase ID: 483821
• Molecular Formular: C29H35N3O7S
• Molecular Mass: 569.6691
• Monoisotopic Mass: 569.21957148
• SMILES: S(=O)(=O)(N([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1ncccc1)OC)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)S(=O)(=O)N([C@H]1CCCCNC1=O)Cc1ccc(c(c1)OC)OCCc1ccccn1)OC
• InChI: InChI=1S/C29H35N3O7S/c1-36-23-11-13-26(37-2)28(19-23)40(34,35)32(24-9-5-7-16-31-29(24)33)20-21-10-12-25(27(18-21)38-3)39-17-14-22-8-4-6-15-30-22/h4,6,8,10-13,15,18-19,24H,5,7,9,14,16-17,20H2,1-3H3,(H,31,33)/t24-/m0/s1
• InChIKey: VBKMQWQXSOBIKP-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethoxy-N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]benzene-1-sulfonamide
• IUPAC Traditional name: 2,5-dimethoxy-N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]benzenesulfonamide
• Synonyms: 2,5-dimethoxy-N-{3-methoxy-4-[2-(2-pyridinyl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.277395
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 2.7147937
• LogD (pH = 7.4): 2.8997312
• Log P: 2.9027412
• Molar Refractivity: 149.7984 cm^3
• Polarizability: 59.138115 Å^3
• Polar Surface Area: 116.29 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 1
• Log P: 3.34
• LOG S: -3.8
• Polar Surface Area: 116.29 Å^2
• Rotatable Bonds: 8