7-(3-chlorophenyl)-4-cyclopentanecarbonyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 543893
• Molecular Formular: C21H22ClNO3
• Molecular Mass: 371.85728
• Monoisotopic Mass: 371.12882125
• SMILES: N1(C(=O)C2CCCC2)Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)C1CCCC1
• InChI: InChI=1S/C21H22ClNO3/c22-18-7-3-6-15(11-18)16-10-17-13-23(21(25)14-4-1-2-5-14)8-9-26-20(17)19(24)12-16/h3,6-7,10-12,14,24H,1-2,4-5,8-9,13H2
• InChIKey: FNLUWJGBHUFHDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-chlorophenyl)-4-cyclopentanecarbonyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(3-chlorophenyl)-4-cyclopentanecarbonyl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(3-chlorophenyl)-4-(cyclopentylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.640634
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4289474
• LogD (pH = 7.4): 4.426508
• Log P: 4.428979
• Molar Refractivity: 101.8892 cm^3
• Polarizability: 40.732456 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.98
• LOG S: -5.31
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2