2-amino-1-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}ethan-1-one

• ChemBase ID: 841399
• Molecular Formular: C17H26FN3O
• Molecular Mass: 307.4062432
• Monoisotopic Mass: 307.20599069
• SMILES: N1(C(CN(C(=O)CN)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: NCC(=O)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H26FN3O/c1-13(2)16-12-21(17(22)10-19)9-3-8-20(16)11-14-4-6-15(18)7-5-14/h4-7,13,16H,3,8-12,19H2,1-2H3
• InChIKey: DMVYCSKUDMHTQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}ethan-1-one
• IUPAC Traditional name: 2-amino-1-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}ethanone
• Synonyms: 2-[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]-2-oxoethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.3071015
• LogD (pH = 7.4): 0.069070615
• Log P: 1.5712585
• Molar Refractivity: 86.7779 cm^3
• Polarizability: 33.76542 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.17
• LOG S: -3.29
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 4