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

• ChemBase ID: 414692
• Molecular Formular: C22H27NO4
• Molecular Mass: 369.45408
• Monoisotopic Mass: 369.19400835
• SMILES: N1(C(=O)COc2c(OC)cccc2)Cc2c(OC(C1)CCCC)cccc2
• Canonical SMILES: CCCCC1CN(Cc2c(O1)cccc2)C(=O)COc1ccccc1OC
• InChI: InChI=1S/C22H27NO4/c1-3-4-10-18-15-23(14-17-9-5-6-11-19(17)27-18)22(24)16-26-21-13-8-7-12-20(21)25-2/h5-9,11-13,18H,3-4,10,14-16H2,1-2H3
• InChIKey: BBZDEHRJWODTKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.513672
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9998078
• LogD (pH = 7.4): 3.9998078
• Log P: 3.9998078
• Molar Refractivity: 103.9362 cm^3
• Polarizability: 40.84326 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.6
• LOG S: -3.57
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4