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

• ChemBase ID: 725187
• Molecular Formular: C21H24ClFN2O3
• Molecular Mass: 406.8782632
• Monoisotopic Mass: 406.14594854
• SMILES: c1(C(=O)NCCN2Cc3c(OC(C2)CC)ccc(c3)OC)c(F)cccc1Cl
• Canonical SMILES: CCC1CN(CCNC(=O)c2c(F)cccc2Cl)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C21H24ClFN2O3/c1-3-15-13-25(12-14-11-16(27-2)7-8-19(14)28-15)10-9-24-21(26)20-17(22)5-4-6-18(20)23/h4-8,11,15H,3,9-10,12-13H2,1-2H3,(H,24,26)
• InChIKey: ZJLWOFPOEWNDFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.088414
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.675082
• LogD (pH = 7.4): 3.8931928
• Log P: 3.9896564
• Molar Refractivity: 107.5862 cm^3
• Polarizability: 41.21913 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.03
• LOG S: -4.68
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4