propyl 2-[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetate

• ChemBase ID: 839122
• Molecular Formular: C19H23NO4S
• Molecular Mass: 361.45522
• Monoisotopic Mass: 361.13477922
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)CC(=O)OCCC
• Canonical SMILES: CCCOC(=O)CN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C19H23NO4S/c1-3-7-23-18(22)12-20-6-8-24-19-15(11-20)9-14(10-16(19)21)17-5-4-13(2)25-17/h4-5,9-10,21H,3,6-8,11-12H2,1-2H3
• InChIKey: NHOZHPTXMUEBMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.522495
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7626367
• LogD (pH = 7.4): 3.8507805
• Log P: 3.855323
• Molar Refractivity: 98.2845 cm^3
• Polarizability: 39.258595 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.05
• LOG S: -4.29
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 6