4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1-(propane-2-sulfonyl)-1,4-diazepan-5-one

• ChemBase ID: 494989
• Molecular Formular: C18H27FN2O3S
• Molecular Mass: 370.4819832
• Monoisotopic Mass: 370.17264195
• SMILES: S(=O)(=O)(N1CC(N(C(=O)CC1)Cc1ccc(F)cc1)C(C)C)C(C)C
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)S(=O)(=O)C(C)C)C
• InChI: InChI=1S/C18H27FN2O3S/c1-13(2)17-12-20(25(23,24)14(3)4)10-9-18(22)21(17)11-15-5-7-16(19)8-6-15/h5-8,13-14,17H,9-12H2,1-4H3
• InChIKey: GBIZFTTVIQOCBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1-(propane-2-sulfonyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-(propane-2-sulfonyl)-1,4-diazepan-5-one
• Synonyms: 4-(4-fluorobenzyl)-3-isopropyl-1-(isopropylsulfonyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3449898
• LogD (pH = 7.4): 2.34499
• Log P: 2.34499
• Molar Refractivity: 95.9493 cm^3
• Polarizability: 37.917576 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.13
• LOG S: -4.57
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4