1-({2-[3-(azepan-1-yl)-2-hydroxypropoxy]-5-chlorophenyl}methyl)-1,4-diazepan-5-one

• ChemBase ID: 405218
• Molecular Formular: C21H32ClN3O3
• Molecular Mass: 409.95008
• Monoisotopic Mass: 409.21321958
• SMILES: c1(CN2CCC(=O)NCC2)c(OCC(CN2CCCCCC2)O)ccc(c1)Cl
• Canonical SMILES: OC(CN1CCCCCC1)COc1ccc(cc1CN1CCNC(=O)CC1)Cl
• InChI: InChI=1S/C21H32ClN3O3/c22-18-5-6-20(17(13-18)14-25-11-7-21(27)23-8-12-25)28-16-19(26)15-24-9-3-1-2-4-10-24/h5-6,13,19,26H,1-4,7-12,14-16H2,(H,23,27)
• InChIKey: GLRVLMUZBWVCKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({2-[3-(azepan-1-yl)-2-hydroxypropoxy]-5-chlorophenyl}methyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 1-({2-[3-(azepan-1-yl)-2-hydroxypropoxy]-5-chlorophenyl}methyl)-1,4-diazepan-5-one
• Synonyms: 1-{2-[3-(1-azepanyl)-2-hydroxypropoxy]-5-chlorobenzyl}-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.314298
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6614337
• LogD (pH = 7.4): 0.063749835
• Log P: 2.0044649
• Molar Refractivity: 112.1272 cm^3
• Polarizability: 43.917015 Å^3
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.13
• LOG S: -1.18
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 7