N-({4-[(3,5-dimethoxyphenyl)methoxy]phenyl}methyl)-3-methyl-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide

• ChemBase ID: 421653
• Molecular Formular: C28H32N2O5S
• Molecular Mass: 508.62908
• Monoisotopic Mass: 508.20319313
• SMILES: C(=O)(N([C@@H]1C(=O)NCCCC1)Cc1ccc(OCc2cc(cc(c2)OC)OC)cc1)c1c(ccs1)C
• Canonical SMILES: COc1cc(COc2ccc(cc2)CN(C(=O)c2sccc2C)[C@H]2CCCCNC2=O)cc(c1)OC
• InChI: InChI=1S/C28H32N2O5S/c1-19-11-13-36-26(19)28(32)30(25-6-4-5-12-29-27(25)31)17-20-7-9-22(10-8-20)35-18-21-14-23(33-2)16-24(15-21)34-3/h7-11,13-16,25H,4-6,12,17-18H2,1-3H3,(H,29,31)/t25-/m0/s1
• InChIKey: PXSXXJUYZTUKEL-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({4-[(3,5-dimethoxyphenyl)methoxy]phenyl}methyl)-3-methyl-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide
• IUPAC Traditional name: N-({4-[(3,5-dimethoxyphenyl)methoxy]phenyl}methyl)-3-methyl-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide
• Synonyms: N-{4-[(3,5-dimethoxybenzyl)oxy]benzyl}-3-methyl-N-[(3S)-2-oxo-3-azepanyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.773211
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.6305127
• LogD (pH = 7.4): 4.630512
• Log P: 4.6305127
• Molar Refractivity: 140.1665 cm^3
• Polarizability: 53.707798 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 5.11
• LOG S: -5.65
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 7