2-(3-fluorophenyl)-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopiperazine-1-carboxamide

• ChemBase ID: 629921
• Molecular Formular: C20H20FN3O4
• Molecular Mass: 385.3889032
• Monoisotopic Mass: 385.14378436
• SMILES: C(=O)(N1C(C(=O)NCC1)c1cc(F)ccc1)Nc1cc2c(cc1C)OCCO2
• Canonical SMILES: O=C1NCCN(C1c1cccc(c1)F)C(=O)Nc1cc2OCCOc2cc1C
• InChI: InChI=1S/C20H20FN3O4/c1-12-9-16-17(28-8-7-27-16)11-15(12)23-20(26)24-6-5-22-19(25)18(24)13-3-2-4-14(21)10-13/h2-4,9-11,18H,5-8H2,1H3,(H,22,25)(H,23,26)
• InChIKey: ZZFSAGBLZMAKNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenyl)-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopiperazine-1-carboxamide
• IUPAC Traditional name: 2-(3-fluorophenyl)-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopiperazine-1-carboxamide
• Synonyms: 2-(3-fluorophenyl)-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.778078
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1536398
• LogD (pH = 7.4): 2.1536381
• Log P: 2.1536398
• Molar Refractivity: 100.7985 cm^3
• Polarizability: 37.75702 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.23
• LOG S: -3.06
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 2