2-(dimethyl-1,2-oxazol-4-yl)-N-{2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}acetamide

• ChemBase ID: 749184
• Molecular Formular: C22H25N3O3S
• Molecular Mass: 411.5172
• Monoisotopic Mass: 411.16166268
• SMILES: c1(c(onc1C)C)CC(=O)NCCN1Cc2c(OC(c3cscc3)C1)cccc2
• Canonical SMILES: O=C(Cc1c(C)noc1C)NCCN1CC(Oc2c(C1)cccc2)c1ccsc1
• InChI: InChI=1S/C22H25N3O3S/c1-15-19(16(2)28-24-15)11-22(26)23-8-9-25-12-17-5-3-4-6-20(17)27-21(13-25)18-7-10-29-14-18/h3-7,10,14,21H,8-9,11-13H2,1-2H3,(H,23,26)
• InChIKey: RDMDBQXBEXTDJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethyl-1,2-oxazol-4-yl)-N-{2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}acetamide
• IUPAC Traditional name: 2-(dimethyl-1,2-oxazol-4-yl)-N-{2-[2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}acetamide
• Synonyms: 2-(3,5-dimethyl-4-isoxazolyl)-N-{2-[2-(3-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.031346
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1173059
• LogD (pH = 7.4): 2.5325642
• Log P: 2.701808
• Molar Refractivity: 113.7822 cm^3
• Polarizability: 43.25315 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.1
• LOG S: -4.9
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 6