7-(1-benzothiophen-3-yl)-4-cyclobutanecarbonyl-9-ethoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 426466
• Molecular Formular: C24H25NO3S
• Molecular Mass: 407.5252
• Monoisotopic Mass: 407.15551467
• SMILES: c1(c2cc3c(c(c2)OCC)OCCN(C(=O)C2CCC2)C3)csc2c1cccc2
• Canonical SMILES: CCOc1cc(cc2c1OCCN(C2)C(=O)C1CCC1)c1csc2c1cccc2
• InChI: InChI=1S/C24H25NO3S/c1-2-27-21-13-17(20-15-29-22-9-4-3-8-19(20)22)12-18-14-25(10-11-28-23(18)21)24(26)16-6-5-7-16/h3-4,8-9,12-13,15-16H,2,5-7,10-11,14H2,1H3
• InChIKey: RWIOCDXYJVMHMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1-benzothiophen-3-yl)-4-cyclobutanecarbonyl-9-ethoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(1-benzothiophen-3-yl)-4-cyclobutanecarbonyl-9-ethoxy-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(1-benzothien-3-yl)-4-(cyclobutylcarbonyl)-9-ethoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.7590923
• LogD (pH = 7.4): 4.7590923
• Log P: 4.7590923
• Molar Refractivity: 115.0544 cm^3
• Polarizability: 46.979366 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.03
• LOG S: -5.8
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2