4-(2-ethoxyethyl)-1-[(4-fluorophenyl)methyl]-2-(propan-2-yl)-1,4-diazepane

• ChemBase ID: 713183
• Molecular Formular: C19H31FN2O
• Molecular Mass: 322.4606432
• Monoisotopic Mass: 322.24204184
• SMILES: N1(C(CN(CCC1)CCOCC)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CCOCCN1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H31FN2O/c1-4-23-13-12-21-10-5-11-22(19(15-21)16(2)3)14-17-6-8-18(20)9-7-17/h6-9,16,19H,4-5,10-15H2,1-3H3
• InChIKey: AHMWJBYMKLPELU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-ethoxyethyl)-1-[(4-fluorophenyl)methyl]-2-(propan-2-yl)-1,4-diazepane
• IUPAC Traditional name: 4-(2-ethoxyethyl)-1-[(4-fluorophenyl)methyl]-2-isopropyl-1,4-diazepane
• Synonyms: 4-(2-ethoxyethyl)-1-(4-fluorobenzyl)-2-isopropyl-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.20588335
• LogD (pH = 7.4): 1.2260995
• Log P: 3.5783265
• Molar Refractivity: 94.9391 cm^3
• Polarizability: 36.932156 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.37
• LOG S: -3.42
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 7