N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-2-(2,4,6-trifluorophenyl)acetamide

• ChemBase ID: 337480
• Molecular Formular: C22H25F3N2O3
• Molecular Mass: 422.4407096
• Monoisotopic Mass: 422.18172733
• SMILES: c1(c(cc(cc1F)F)F)CC(=O)NCCN1Cc2c(OC(C1)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(CCNC(=O)Cc2c(F)cc(cc2F)F)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C22H25F3N2O3/c1-3-16-13-27(12-14-8-17(29-2)4-5-21(14)30-16)7-6-26-22(28)11-18-19(24)9-15(23)10-20(18)25/h4-5,8-10,16H,3,6-7,11-13H2,1-2H3,(H,26,28)
• InChIKey: SYAXKDUVEGEUFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-2-(2,4,6-trifluorophenyl)acetamide
• IUPAC Traditional name: N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2-(2,4,6-trifluorophenyl)acetamide
• Synonyms: N-[2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-2-(2,4,6-trifluorophenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.94293
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0951788
• LogD (pH = 7.4): 3.4912417
• Log P: 3.651181
• Molar Refractivity: 107.2656 cm^3
• Polarizability: 40.784916 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.56
• LOG S: -4.35
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5