4-{3-[ethyl(methyl)amino]propyl}-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 507742
• Molecular Formular: C20H28N2O2S
• Molecular Mass: 360.51352
• Monoisotopic Mass: 360.18714915
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)CCCN(CC)C
• Canonical SMILES: CCN(CCCN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)C
• InChI: InChI=1S/C20H28N2O2S/c1-4-21(3)8-5-9-22-10-11-24-20-17(14-22)12-16(13-18(20)23)19-7-6-15(2)25-19/h6-7,12-13,23H,4-5,8-11,14H2,1-3H3
• InChIKey: GTJIRUQGYLANSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.389202
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.19213952
• LogD (pH = 7.4): 1.2941492
• Log P: 2.9573822
• Molar Refractivity: 105.7913 cm^3
• Polarizability: 41.880386 Å^3
• Polar Surface Area: 35.94 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: 3.59
• LOG S: -3.89
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 6