1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase ID: 685789
• Molecular Formular: C28H32ClN3O4
• Molecular Mass: 510.02438
• Monoisotopic Mass: 509.2081342
• SMILES: n1(nc(cc1C)C)CC(=O)N1Cc2c(c(cc(c2)c2cc(Cl)ccc2)OCC2OCCCC2)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)OCC1CCCCO1)C(=O)Cn1nc(cc1C)C
• InChI: InChI=1S/C28H32ClN3O4/c1-19-12-20(2)32(30-19)17-27(33)31-9-11-35-28-23(16-31)13-22(21-6-5-7-24(29)14-21)15-26(28)36-18-25-8-3-4-10-34-25/h5-7,12-15,25H,3-4,8-11,16-18H2,1-2H3
• InChIKey: UJNMDXOHWTZZHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
• Synonyms: 7-(3-chlorophenyl)-4-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-9-(tetrahydro-2H-pyran-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.199946
• LogD (pH = 7.4): 4.2024317
• Log P: 4.2024636
• Molar Refractivity: 150.7695 cm^3
• Polarizability: 55.10858 Å^3
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 5.38
• LOG S: -7.18
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 6