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

• ChemBase ID: 850417
• Molecular Formular: C18H23NO3S
• Molecular Mass: 333.44512
• Monoisotopic Mass: 333.1398646
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)CCCOC
• Canonical SMILES: COCCCN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C18H23NO3S/c1-13-4-5-17(23-13)14-10-15-12-19(6-3-8-21-2)7-9-22-18(15)16(20)11-14/h4-5,10-11,20H,3,6-9,12H2,1-2H3
• InChIKey: ROZHXDFMJBASRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.5292635
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3225601
• LogD (pH = 7.4): 2.9765544
• Log P: 3.2354329
• Molar Refractivity: 94.0671 cm^3
• Polarizability: 37.344994 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.92
• LOG S: -3.12
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 5