2-methoxyethyl 9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxylate

• ChemBase ID: 634243
• Molecular Formular: C18H21NO5S
• Molecular Mass: 363.42804
• Monoisotopic Mass: 363.11404378
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)O)OCCN(C(=O)OCCOC)C1
• Canonical SMILES: COCCOC(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C18H21NO5S/c1-12-3-4-16(25-12)13-9-14-11-19(18(21)24-8-7-22-2)5-6-23-17(14)15(20)10-13/h3-4,9-10,20H,5-8,11H2,1-2H3
• InChIKey: CPQXXPKTCGEDRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxyethyl 9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxylate
• IUPAC Traditional name: 2-methoxyethyl 9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
• Synonyms: 2-methoxyethyl 9-hydroxy-7-(5-methyl-2-thienyl)-2,3-dihydro-1,4-benzoxazepine-4(5H)-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.52089
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1512842
• LogD (pH = 7.4): 3.148073
• Log P: 3.1513252
• Molar Refractivity: 95.0965 cm^3
• Polarizability: 37.741467 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.32
• LOG S: -3.83
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 5