N-ethyl-2-[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propanamide

• ChemBase ID: 733039
• Molecular Formular: C19H24N2O3S
• Molecular Mass: 360.47046
• Monoisotopic Mass: 360.15076364
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)O)OCCN(C1)C(C(=O)NCC)C
• Canonical SMILES: CCNC(=O)C(N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)C
• InChI: InChI=1S/C19H24N2O3S/c1-4-20-19(23)13(3)21-7-8-24-18-15(11-21)9-14(10-16(18)22)17-6-5-12(2)25-17/h5-6,9-10,13,22H,4,7-8,11H2,1-3H3,(H,20,23)
• InChIKey: JCYZURBYEQYLNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propanamide
• IUPAC Traditional name: N-ethyl-2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide
• Synonyms: N-ethyl-2-[9-hydroxy-7-(5-methyl-2-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.522646
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5529032
• LogD (pH = 7.4): 3.1521385
• Log P: 3.1724043
• Molar Refractivity: 100.2042 cm^3
• Polarizability: 39.701168 Å^3
• Polar Surface Area: 61.8 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: 3.15
• LOG S: -4.52
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4