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

• ChemBase ID: 415595
• Molecular Formular: C28H31FN2O5S
• Molecular Mass: 526.6195432
• Monoisotopic Mass: 526.19377132
• SMILES: N(C(=O)c1cc(F)ccc1)([C@@H]1C(=O)NCCCC1)Cc1cc(c(c(c1)OC)OCCc1cscc1)OC
• Canonical SMILES: COc1cc(CN(C(=O)c2cccc(c2)F)[C@H]2CCCCNC2=O)cc(c1OCCc1cscc1)OC
• InChI: InChI=1S/C28H31FN2O5S/c1-34-24-14-20(15-25(35-2)26(24)36-12-9-19-10-13-37-18-19)17-31(23-8-3-4-11-30-27(23)32)28(33)21-6-5-7-22(29)16-21/h5-7,10,13-16,18,23H,3-4,8-9,11-12,17H2,1-2H3,(H,30,32)/t23-/m0/s1
• InChIKey: XATGJOSOFICDIA-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.062607
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.4160147
• LogD (pH = 7.4): 4.416014
• Log P: 4.416015
• Molar Refractivity: 140.3126 cm^3
• Polarizability: 53.401947 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.39
• LOG S: -6.34
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 8