N-({3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-2-(thiophen-3-yl)acetamide

• ChemBase ID: 578536
• Molecular Formular: C26H31N3O4S2
• Molecular Mass: 513.67204
• Monoisotopic Mass: 513.17559849
• SMILES: N(C(=O)Cc1cscc1)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1c(ncs1)C)OC
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN([C@H]1CCCCNC1=O)C(=O)Cc1cscc1
• InChI: InChI=1S/C26H31N3O4S2/c1-18-24(35-17-28-18)8-11-33-22-7-6-19(13-23(22)32-2)15-29(21-5-3-4-10-27-26(21)31)25(30)14-20-9-12-34-16-20/h6-7,9,12-13,16-17,21H,3-5,8,10-11,14-15H2,1-2H3,(H,27,31)/t21-/m0/s1
• InChIKey: XAOVMNUDOZGODN-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-2-(thiophen-3-yl)acetamide
• IUPAC Traditional name: N-({3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-2-(thiophen-3-yl)acetamide
• Synonyms: N-{3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]-2-(3-thienyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.791958
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.332497
• LogD (pH = 7.4): 3.333736
• Log P: 3.333752
• Molar Refractivity: 137.3788 cm^3
• Polarizability: 52.80352 Å^3
• Polar Surface Area: 80.76 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: 3.32
• LOG S: -4.33
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 9