methyl N-(2-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-oxoethyl)carbamate

• ChemBase ID: 584753
• Molecular Formular: C16H22FN3O3
• Molecular Mass: 323.3625832
• Monoisotopic Mass: 323.1645198
• SMILES: N1(C(=O)CNC(=O)OC)CCN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: COC(=O)NCC(=O)N1CCCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C16H22FN3O3/c1-23-16(22)18-11-15(21)20-8-4-7-19(9-10-20)12-13-5-2-3-6-14(13)17/h2-3,5-6H,4,7-12H2,1H3,(H,18,22)
• InChIKey: DHXFKFPLKMSRQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-(2-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-oxoethyl)carbamate
• IUPAC Traditional name: methyl N-(2-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-oxoethyl)carbamate
• Synonyms: methyl {2-[4-(2-fluorobenzyl)-1,4-diazepan-1-yl]-2-oxoethyl}carbamate (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.14687
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.95626485
• LogD (pH = 7.4): 0.50860524
• Log P: 0.7053261
• Molar Refractivity: 84.4309 cm^3
• Polarizability: 32.37014 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.35
• LOG S: -2.71
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5