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

• ChemBase ID: 488155
• Molecular Formular: C19H21NO3S
• Molecular Mass: 343.43994
• Monoisotopic Mass: 343.12421454
• SMILES: N1(C(=O)C2CCC2)Cc2c(c(cc(c3sccc3)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C1CCC1)c1cccs1
• InChI: InChI=1S/C19H21NO3S/c1-22-16-11-14(17-6-3-9-24-17)10-15-12-20(7-8-23-18(15)16)19(21)13-4-2-5-13/h3,6,9-11,13H,2,4-5,7-8,12H2,1H3
• InChIKey: AXPORUASCKGJAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclobutanecarbonyl-9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-cyclobutanecarbonyl-9-methoxy-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-(cyclobutylcarbonyl)-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): 3.3034077
• LogD (pH = 7.4): 3.3034077
• Log P: 3.3034077
• Molar Refractivity: 93.8556 cm^3
• Polarizability: 37.599125 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: 3.33
• LOG S: -4.0
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2