2-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]acetamide

• ChemBase ID: 409991
• Molecular Formular: C22H23N3O2S
• Molecular Mass: 393.50192
• Monoisotopic Mass: 393.15109799
• SMILES: c1(c(scn1)CNC(=O)CN1Cc2c(OC(C1)C)cccc2)c1ccccc1
• Canonical SMILES: O=C(CN1CC(C)Oc2c(C1)cccc2)NCc1scnc1c1ccccc1
• InChI: InChI=1S/C22H23N3O2S/c1-16-12-25(13-18-9-5-6-10-19(18)27-16)14-21(26)23-11-20-22(24-15-28-20)17-7-3-2-4-8-17/h2-10,15-16H,11-14H2,1H3,(H,23,26)
• InChIKey: HJLNRRDGILOEQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]acetamide
• IUPAC Traditional name: 2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]acetamide
• Synonyms: 2-(2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.015303
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.620307
• LogD (pH = 7.4): 3.4154391
• Log P: 3.4455192
• Molar Refractivity: 110.6865 cm^3
• Polarizability: 44.219814 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.7
• LOG S: -5.22
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5