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

• ChemBase ID: 517789
• Molecular Formular: C21H21F2N3O3S
• Molecular Mass: 433.4715464
• Monoisotopic Mass: 433.12716899
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)N1CCN(Cc2sccc2)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C21H21F2N3O3S/c22-15-4-5-20(18(23)11-15)28-14-16-12-19(24-29-16)21(27)26-7-2-6-25(8-9-26)13-17-3-1-10-30-17/h1,3-5,10-12H,2,6-9,13-14H2
• InChIKey: RBKYVQHJCVPFGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3136426
• LogD (pH = 7.4): 2.9645658
• Log P: 3.3382747
• Molar Refractivity: 109.8039 cm^3
• Polarizability: 40.845444 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 6

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.0
• LOG S: -4.21
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 6