1-(6-aminohexanoyl)-4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase ID: 328241
• Molecular Formular: C21H32FN3O2
• Molecular Mass: 377.4960832
• Monoisotopic Mass: 377.2478555
• SMILES: N1(C(CN(C(=O)CCCCCN)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: NCCCCCC(=O)N1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H32FN3O2/c1-16(2)19-15-24(20(26)6-4-3-5-12-23)13-11-21(27)25(19)14-17-7-9-18(22)10-8-17/h7-10,16,19H,3-6,11-15,23H2,1-2H3
• InChIKey: ANLJPKKVDRFLNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-aminohexanoyl)-4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC Traditional name: 1-(6-aminohexanoyl)-4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-5-one
• Synonyms: 1-(6-aminohexanoyl)-4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.76111734
• LogD (pH = 7.4): -0.34133676
• Log P: 2.2628713
• Molar Refractivity: 104.9494 cm^3
• Polarizability: 40.822628 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.32
• LOG S: -3.93
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 8