3-methyl-N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(propan-2-yloxy)phenyl]methyl}thiophene-2-carboxamide

• ChemBase ID: 765556
• Molecular Formular: C22H28N2O3S
• Molecular Mass: 400.53432
• Monoisotopic Mass: 400.18206377
• SMILES: C(=O)(N([C@@H]1C(=O)NCCCC1)Cc1ccc(OC(C)C)cc1)c1c(ccs1)C
• Canonical SMILES: CC(Oc1ccc(cc1)CN(C(=O)c1sccc1C)[C@H]1CCCCNC1=O)C
• InChI: InChI=1S/C22H28N2O3S/c1-15(2)27-18-9-7-17(8-10-18)14-24(19-6-4-5-12-23-21(19)25)22(26)20-16(3)11-13-28-20/h7-11,13,15,19H,4-6,12,14H2,1-3H3,(H,23,25)/t19-/m0/s1
• InChIKey: BAABLVAJJLMIQQ-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(propan-2-yloxy)phenyl]methyl}thiophene-2-carboxamide
• IUPAC Traditional name: N-[(4-isopropoxyphenyl)methyl]-3-methyl-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide
• Synonyms: N-(4-isopropoxybenzyl)-3-methyl-N-[(3S)-2-oxo-3-azepanyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.77385
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.994765
• LogD (pH = 7.4): 3.9947648
• Log P: 3.994765
• Molar Refractivity: 111.7949 cm^3
• Polarizability: 42.75824 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.17
• LOG S: -4.57
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5