4-amino-1-[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]butan-1-one

• ChemBase ID: 704990
• Molecular Formular: C18H22N2O3S
• Molecular Mass: 346.44388
• Monoisotopic Mass: 346.13511357
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)O)OCCN(C1)C(=O)CCCN
• Canonical SMILES: NCCCC(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C18H22N2O3S/c1-12-4-5-16(24-12)13-9-14-11-20(17(22)3-2-6-19)7-8-23-18(14)15(21)10-13/h4-5,9-10,21H,2-3,6-8,11,19H2,1H3
• InChIKey: MXGUPRKXQZPGKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]butan-1-one
• IUPAC Traditional name: 4-amino-1-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butan-1-one
• Synonyms: 4-(4-aminobutanoyl)-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.39436
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.83218485
• LogD (pH = 7.4): -0.17328374
• Log P: 1.4281942
• Molar Refractivity: 95.2435 cm^3
• Polarizability: 37.85961 Å^3
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.85
• LOG S: -3.31
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 4