1-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-(1H-indazol-1-yl)ethan-1-one

• ChemBase ID: 317900
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: n1(ncc2c1cccc2)CC(=O)N1Cc2c(OC(C1)CCCC)cccc2
• Canonical SMILES: CCCCC1CN(Cc2c(O1)cccc2)C(=O)Cn1ncc2c1cccc2
• InChI: InChI=1S/C22H25N3O2/c1-2-3-10-19-15-24(14-18-9-5-7-12-21(18)27-19)22(26)16-25-20-11-6-4-8-17(20)13-23-25/h4-9,11-13,19H,2-3,10,14-16H2,1H3
• InChIKey: DHEQOLOGECNQRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-(1H-indazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(indazol-1-yl)ethanone
• Synonyms: 2-butyl-4-(1H-indazol-1-ylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.761877
• LogD (pH = 7.4): 3.761888
• Log P: 3.7618883
• Molar Refractivity: 116.2409 cm^3
• Polarizability: 41.9781 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.79
• LOG S: -4.83
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 3