4-[(2-fluorophenyl)methyl]-1-[3-(5-methylfuran-2-yl)butyl]-1,4-diazepan-5-one

• ChemBase ID: 317957
• Molecular Formular: C21H27FN2O2
• Molecular Mass: 358.4496832
• Monoisotopic Mass: 358.20565633
• SMILES: N1(C(=O)CCN(CC1)CCC(c1oc(cc1)C)C)Cc1c(F)cccc1
• Canonical SMILES: Cc1ccc(o1)C(CCN1CCC(=O)N(CC1)Cc1ccccc1F)C
• InChI: InChI=1S/C21H27FN2O2/c1-16(20-8-7-17(2)26-20)9-11-23-12-10-21(25)24(14-13-23)15-18-5-3-4-6-19(18)22/h3-8,16H,9-15H2,1-2H3
• InChIKey: WNTHAKOXSDNEBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-fluorophenyl)methyl]-1-[3-(5-methylfuran-2-yl)butyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 4-[(2-fluorophenyl)methyl]-1-[3-(5-methylfuran-2-yl)butyl]-1,4-diazepan-5-one
• Synonyms: 4-(2-fluorobenzyl)-1-[3-(5-methyl-2-furyl)butyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.86565703
• LogD (pH = 7.4): 2.6021795
• Log P: 3.1678014
• Molar Refractivity: 101.3825 cm^3
• Polarizability: 38.549973 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.45
• LOG S: -3.35
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 6