4-cyclohexanecarbonyl-9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 556902
• Molecular Formular: C21H25NO3S
• Molecular Mass: 371.4931
• Monoisotopic Mass: 371.15551467
• SMILES: N1(C(=O)C2CCCCC2)Cc2c(c(cc(c3sccc3)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C1CCCCC1)c1cccs1
• InChI: InChI=1S/C21H25NO3S/c1-24-18-13-16(19-8-5-11-26-19)12-17-14-22(9-10-25-20(17)18)21(23)15-6-3-2-4-7-15/h5,8,11-13,15H,2-4,6-7,9-10,14H2,1H3
• InChIKey: GFBUOSSXVYQYBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclohexanecarbonyl-9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-cyclohexanecarbonyl-9-methoxy-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-(cyclohexylcarbonyl)-9-methoxy-7-(2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1925445
• LogD (pH = 7.4): 4.192545
• Log P: 4.192545
• Molar Refractivity: 103.0576 cm^3
• Polarizability: 41.283283 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: 4.45
• LOG S: -4.72
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2