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

• ChemBase ID: 778550
• Molecular Formular: C21H22ClNO3
• Molecular Mass: 371.85728
• Monoisotopic Mass: 371.12882125
• SMILES: N1(C(=O)C2CCC2)Cc2c(c(cc(c2)c2cc(Cl)ccc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C1CCC1)c1cccc(c1)Cl
• InChI: InChI=1S/C21H22ClNO3/c1-25-19-12-16(15-6-3-7-18(22)11-15)10-17-13-23(8-9-26-20(17)19)21(24)14-4-2-5-14/h3,6-7,10-12,14H,2,4-5,8-9,13H2,1H3
• InChIKey: MCGMIZBIPTWXRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 0
• Log P: 4.18
• LOG S: -4.67
• Polar Surface Area: 38.77 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1303043
• LogD (pH = 7.4): 4.1303043
• Log P: 4.1303043
• Molar Refractivity: 101.7705 cm^3
• Polarizability: 40.80464 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3