methyl 3-[({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)[(3S)-2-oxoazepan-3-yl]sulfamoyl]thiophene-2-carboxylate

• ChemBase ID: 496560
• Molecular Formular: C27H31N3O7S2
• Molecular Mass: 573.68094
• Monoisotopic Mass: 573.16034235
• SMILES: S(=O)(=O)(c1c(C(=O)OC)scc1)N([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1ncccc1)OC
• Canonical SMILES: COC(=O)c1sccc1S(=O)(=O)N([C@H]1CCCCNC1=O)Cc1ccc(c(c1)OC)OCCc1ccccn1
• InChI: InChI=1S/C27H31N3O7S2/c1-35-23-17-19(9-10-22(23)37-15-11-20-7-3-5-13-28-20)18-30(21-8-4-6-14-29-26(21)31)39(33,34)24-12-16-38-25(24)27(32)36-2/h3,5,7,9-10,12-13,16-17,21H,4,6,8,11,14-15,18H2,1-2H3,(H,29,31)/t21-/m0/s1
• InChIKey: UMSRTGVYNWMEKY-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)[(3S)-2-oxoazepan-3-yl]sulfamoyl]thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-[({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)[(3S)-2-oxoazepan-3-yl]sulfamoyl]thiophene-2-carboxylate
• Synonyms: methyl 3-({{3-methoxy-4-[2-(2-pyridinyl)ethoxy]benzyl}[(3S)-2-oxo-3-azepanyl]amino}sulfonyl)-2-thiophenecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.97028
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.9464943
• LogD (pH = 7.4): 3.1314316
• Log P: 3.134442
• Molar Refractivity: 145.7872 cm^3
• Polarizability: 57.284077 Å^3
• Polar Surface Area: 124.13 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: 3.32
• LOG S: -3.87
• Polar Surface Area: 124.13 Å^2
• Rotatable Bonds: 9