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

• ChemBase ID: 489758
• Molecular Formular: C19H25NO3S
• Molecular Mass: 347.4717
• Monoisotopic Mass: 347.15551467
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)CCOCCC
• Canonical SMILES: CCCOCCN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C19H25NO3S/c1-3-8-22-9-6-20-7-10-23-19-16(13-20)11-15(12-17(19)21)18-5-4-14(2)24-18/h4-5,11-12,21H,3,6-10,13H2,1-2H3
• InChIKey: JDUGMHVZAFDMOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.5243635
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6861374
• LogD (pH = 7.4): 4.038605
• Log P: 4.18447
• Molar Refractivity: 98.4743 cm^3
• Polarizability: 39.188175 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.55
• LOG S: -3.76
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 6