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

• ChemBase ID: 763805
• Molecular Formular: C20H26N2O2S
• Molecular Mass: 358.49764
• Monoisotopic Mass: 358.17149908
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)CC1CNCCC1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)CC1CCCNC1
• InChI: InChI=1S/C20H26N2O2S/c1-14-4-5-19(25-14)16-9-17-13-22(12-15-3-2-6-21-11-15)7-8-24-20(17)18(23)10-16/h4-5,9-10,15,21,23H,2-3,6-8,11-13H2,1H3
• InChIKey: XGDJYIZQZZKAHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.471027
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8454738
• LogD (pH = 7.4): 0.7586236
• Log P: 2.5517507
• Molar Refractivity: 103.0338 cm^3
• Polarizability: 41.145554 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.12
• LOG S: -3.47
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 3