ethyl 3-[(6-hydroxy-1,4-oxazepane-4-carbonyl)amino]-1-benzothiophene-2-carboxylate

• ChemBase ID: 436973
• Molecular Formular: C17H20N2O5S
• Molecular Mass: 364.4161
• Monoisotopic Mass: 364.10929275
• SMILES: c1(c(NC(=O)N2CC(O)COCC2)c2c(s1)cccc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc2c(c1NC(=O)N1CCOCC(C1)O)cccc2
• InChI: InChI=1S/C17H20N2O5S/c1-2-24-16(21)15-14(12-5-3-4-6-13(12)25-15)18-17(22)19-7-8-23-10-11(20)9-19/h3-6,11,20H,2,7-10H2,1H3,(H,18,22)
• InChIKey: CQMXCKIMZMGXRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(6-hydroxy-1,4-oxazepane-4-carbonyl)amino]-1-benzothiophene-2-carboxylate
• IUPAC Traditional name: ethyl 3-(6-hydroxy-1,4-oxazepane-4-carbonylamino)-1-benzothiophene-2-carboxylate
• Synonyms: ethyl 3-{[(6-hydroxy-1,4-oxazepan-4-yl)carbonyl]amino}-1-benzothiophene-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.936793
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.494675
• LogD (pH = 7.4): 2.4945567
• Log P: 2.4946766
• Molar Refractivity: 94.3262 cm^3
• Polarizability: 36.800632 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.43
• LOG S: -4.79
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 4