4-(3-hydroxypropyl)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 351671
• Molecular Formular: C17H21NO3S
• Molecular Mass: 319.41854
• Monoisotopic Mass: 319.12421454
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)CCCO
• Canonical SMILES: OCCCN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C17H21NO3S/c1-12-3-4-16(22-12)13-9-14-11-18(5-2-7-19)6-8-21-17(14)15(20)10-13/h3-4,9-10,19-20H,2,5-8,11H2,1H3
• InChIKey: NPWICDYBRHCABC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-hydroxypropyl)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-(3-hydroxypropyl)-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-(3-hydroxypropyl)-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.525451
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.029849
• LogD (pH = 7.4): 2.5097558
• Log P: 2.721973
• Molar Refractivity: 89.3159 cm^3
• Polarizability: 35.429096 Å^3
• Polar Surface Area: 52.93 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: 1.82
• LOG S: -2.08
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 4