N-[2-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-2-(phenylsulfanyl)acetamide

• ChemBase ID: 655787
• Molecular Formular: C21H26N2O2S
• Molecular Mass: 370.50834
• Monoisotopic Mass: 370.17149908
• SMILES: c12c(OC(CN(C1)CCNC(=O)CSc1ccccc1)C)ccc(c2)C
• Canonical SMILES: O=C(CSc1ccccc1)NCCN1CC(C)Oc2c(C1)cc(C)cc2
• InChI: InChI=1S/C21H26N2O2S/c1-16-8-9-20-18(12-16)14-23(13-17(2)25-20)11-10-22-21(24)15-26-19-6-4-3-5-7-19/h3-9,12,17H,10-11,13-15H2,1-2H3,(H,22,24)
• InChIKey: BADURLMMDQCSHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-2-(phenylsulfanyl)acetamide
• IUPAC Traditional name: N-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2-(phenylsulfanyl)acetamide
• Synonyms: N-[2-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-2-(phenylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.51256
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9648608
• LogD (pH = 7.4): 3.3663013
• Log P: 3.5287638
• Molar Refractivity: 108.3539 cm^3
• Polarizability: 42.15126 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.62
• LOG S: -4.06
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6