2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-[1-(thiophen-2-yl)propan-2-yl]acetamide

• ChemBase ID: 320370
• Molecular Formular: C25H28N2O3S
• Molecular Mass: 436.56642
• Monoisotopic Mass: 436.18206377
• SMILES: C1(Oc2c(CN(C1)CC(=O)NC(Cc1sccc1)C)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1CN(CC(=O)NC(Cc2cccs2)C)Cc2c(O1)cccc2
• InChI: InChI=1S/C25H28N2O3S/c1-18(14-20-9-7-13-31-20)26-25(28)17-27-15-19-8-3-5-11-22(19)30-24(16-27)21-10-4-6-12-23(21)29-2/h3-13,18,24H,14-17H2,1-2H3,(H,26,28)
• InChIKey: WGVABHIQYRUKHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-[1-(thiophen-2-yl)propan-2-yl]acetamide
• IUPAC Traditional name: 2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[1-(thiophen-2-yl)propan-2-yl]acetamide
• Synonyms: 2-[2-(2-methoxyphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-[1-methyl-2-(2-thienyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.1557865
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2868702
• LogD (pH = 7.4): 4.380717
• Log P: 4.4493227
• Molar Refractivity: 123.4311 cm^3
• Polarizability: 48.08882 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 4.89
• LOG S: -5.3