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

• ChemBase ID: 632794
• Molecular Formular: C23H23NO3S
• Molecular Mass: 393.49862
• Monoisotopic Mass: 393.1398646
• SMILES: c1(c2cc3c(c(c2)OC)OCCN(C(=O)C2CCC2)C3)csc2c1cccc2
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C1CCC1)c1csc2c1cccc2
• InChI: InChI=1S/C23H23NO3S/c1-26-20-12-16(19-14-28-21-8-3-2-7-18(19)21)11-17-13-24(9-10-27-22(17)20)23(25)15-5-4-6-15/h2-3,7-8,11-12,14-15H,4-6,9-10,13H2,1H3
• InChIKey: GKPUECNDACHHKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.402284
• LogD (pH = 7.4): 4.4022846
• Log P: 4.4022846
• Molar Refractivity: 110.3058 cm^3
• Polarizability: 45.134132 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.5
• LOG S: -5.14
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2