1-(4-{[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase ID: 562943
• Molecular Formular: C17H19NO3S
• Molecular Mass: 317.40266
• Monoisotopic Mass: 317.10856447
• SMILES: c1(scc(c1)CN1Cc2c(OCC1)ccc(c2)CO)C(=O)C
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C17H19NO3S/c1-12(20)17-7-14(11-22-17)8-18-4-5-21-16-3-2-13(10-19)6-15(16)9-18/h2-3,6-7,11,19H,4-5,8-10H2,1H3
• InChIKey: DUMSGYKZAJYKPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}thiophen-2-yl)ethanone
• Synonyms: 1-(4-{[7-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}-2-thienyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.649839
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3882178
• LogD (pH = 7.4): 1.995846
• Log P: 2.0130987
• Molar Refractivity: 87.8161 cm^3
• Polarizability: 33.61941 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.0
• LOG S: -1.36
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4