(3-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-3-oxopropyl)urea

• ChemBase ID: 360917
• Molecular Formular: C19H29FN4O2
• Molecular Mass: 364.4575632
• Monoisotopic Mass: 364.22745441
• SMILES: N1(C(CN(C(=O)CCNC(=O)N)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: NC(=O)NCCC(=O)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H29FN4O2/c1-14(2)17-13-24(18(25)8-9-22-19(21)26)11-3-10-23(17)12-15-4-6-16(20)7-5-15/h4-7,14,17H,3,8-13H2,1-2H3,(H3,21,22,26)
• InChIKey: XQMWKCUSVBPSCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-3-oxopropyl)urea
• IUPAC Traditional name: 3-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}-3-oxopropylurea
• Synonyms: N-{3-[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]-3-oxopropyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.297479
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3843265
• LogD (pH = 7.4): 0.38921994
• Log P: 1.2935724
• Molar Refractivity: 99.5978 cm^3
• Polarizability: 38.295715 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.78
• LOG S: -3.38
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 6