2-{[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}-4-methoxyphenol

• ChemBase ID: 395967
• Molecular Formular: C29H29NO5S
• Molecular Mass: 503.60926
• Monoisotopic Mass: 503.17664403
• SMILES: c1(c2cc3c(c(c2)OC2CCOC2)OCCN(C3)Cc2c(ccc(c2)OC)O)csc2c1cccc2
• Canonical SMILES: COc1ccc(c(c1)CN1CCOc2c(C1)cc(cc2OC1COCC1)c1csc2c1cccc2)O
• InChI: InChI=1S/C29H29NO5S/c1-32-22-6-7-26(31)20(13-22)15-30-9-11-34-29-21(16-30)12-19(14-27(29)35-23-8-10-33-17-23)25-18-36-28-5-3-2-4-24(25)28/h2-7,12-14,18,23,31H,8-11,15-17H2,1H3
• InChIKey: LONMATFBQYRVEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}-4-methoxyphenol
• IUPAC Traditional name: 2-{[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}-4-methoxyphenol
• Synonyms: 2-{[7-(1-benzothien-3-yl)-9-(tetrahydro-3-furanyloxy)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}-4-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.18182
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.8704848
• LogD (pH = 7.4): 4.5781226
• Log P: 4.8701844
• Molar Refractivity: 140.7012 cm^3
• Polarizability: 57.007862 Å^3
• Polar Surface Area: 60.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 5.55
• LOG S: -5.31
• Polar Surface Area: 60.39 Å^2
• Rotatable Bonds: 5