1-[5-(3,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane

• ChemBase ID: 771895
• Molecular Formular: C22H22F2N4O3
• Molecular Mass: 428.4318864
• Monoisotopic Mass: 428.16599702
• SMILES: c1(noc(c1)COc1cc(c(cc1)F)F)C(=O)N1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(c(c1)F)F)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H22F2N4O3/c23-19-5-4-17(11-20(19)24)30-15-18-12-21(26-31-18)22(29)28-8-2-7-27(9-10-28)14-16-3-1-6-25-13-16/h1,3-6,11-13H,2,7-10,14-15H2
• InChIKey: RQQZSYHFNDLXBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(3,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-[5-(3,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
• Synonyms: 1-({5-[(3,4-difluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-4-(3-pyridinylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7011067
• LogD (pH = 7.4): 2.0630558
• Log P: 2.2077208
• Molar Refractivity: 110.7571 cm^3
• Polarizability: 41.241787 Å^3
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.99
• LOG S: -3.23
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 6