1-[7-(1-benzothiophen-3-yl)-9-ethoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pent-4-en-1-one

• ChemBase ID: 652778
• Molecular Formular: C24H25NO3S
• Molecular Mass: 407.5252
• Monoisotopic Mass: 407.15551467
• SMILES: c1(c2cc3c(c(c2)OCC)OCCN(C3)C(=O)CCC=C)csc2c1cccc2
• Canonical SMILES: C=CCCC(=O)N1CCOc2c(C1)cc(cc2OCC)c1csc2c1cccc2
• InChI: InChI=1S/C24H25NO3S/c1-3-5-10-23(26)25-11-12-28-24-18(15-25)13-17(14-21(24)27-4-2)20-16-29-22-9-7-6-8-19(20)22/h3,6-9,13-14,16H,1,4-5,10-12,15H2,2H3
• InChIKey: FJEPTVSEOOXTHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(1-benzothiophen-3-yl)-9-ethoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pent-4-en-1-one
• IUPAC Traditional name: 1-[7-(1-benzothiophen-3-yl)-9-ethoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pent-4-en-1-one
• Synonyms: 7-(1-benzothien-3-yl)-9-ethoxy-4-(4-pentenoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.8204126
• LogD (pH = 7.4): 4.8204126
• Log P: 4.8204126
• Molar Refractivity: 116.9272 cm^3
• Polarizability: 47.48064 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.22
• LOG S: -5.98
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4