1-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(furan-2-yl)propan-1-one

• ChemBase ID: 340121
• Molecular Formular: C22H20ClNO4
• Molecular Mass: 397.8515
• Monoisotopic Mass: 397.10808581
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(C(=O)CCc2occc2)C1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)CCc1ccco1
• InChI: InChI=1S/C22H20ClNO4/c23-18-4-1-3-15(12-18)16-11-17-14-24(8-10-28-22(17)20(25)13-16)21(26)7-6-19-5-2-9-27-19/h1-5,9,11-13,25H,6-8,10,14H2
• InChIKey: UVPGVKJLPXKASO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(furan-2-yl)propan-1-one
• IUPAC Traditional name: 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(furan-2-yl)propan-1-one
• Synonyms: 7-(3-chlorophenyl)-4-[3-(2-furyl)propanoyl]-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): 3.9432619
• LogD (pH = 7.4): 3.940822
• Log P: 3.943293
• Molar Refractivity: 107.1558 cm^3
• Polarizability: 42.39564 Å^3
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.87
• LOG S: -5.41
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 4