methyl 3-{4-[(4-fluorophenyl)methyl]-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl}propanoate

• ChemBase ID: 547123
• Molecular Formular: C19H27FN2O3
• Molecular Mass: 350.4276832
• Monoisotopic Mass: 350.20057095
• SMILES: N1(C(=O)CCN(CC1C(C)C)CCC(=O)OC)Cc1ccc(F)cc1
• Canonical SMILES: COC(=O)CCN1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H27FN2O3/c1-14(2)17-13-21(11-9-19(24)25-3)10-8-18(23)22(17)12-15-4-6-16(20)7-5-15/h4-7,14,17H,8-13H2,1-3H3
• InChIKey: UILMQCXIFJFIKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{4-[(4-fluorophenyl)methyl]-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl}propanoate
• IUPAC Traditional name: methyl 3-{4-[(4-fluorophenyl)methyl]-3-isopropyl-5-oxo-1,4-diazepan-1-yl}propanoate
• Synonyms: methyl 3-[4-(4-fluorobenzyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]propanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.27854753
• LogD (pH = 7.4): 1.4947791
• Log P: 2.4061854
• Molar Refractivity: 94.2152 cm^3
• Polarizability: 36.715057 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.01
• LOG S: -4.33
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 7