1-({2-[2-hydroxy-3-(morpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)-1,4-diazepan-5-one

• ChemBase ID: 521833
• Molecular Formular: C20H31N3O5
• Molecular Mass: 393.47724
• Monoisotopic Mass: 393.22637111
• SMILES: c1(c(OCC(CN2CCOCC2)O)c(OC)ccc1)CN1CCC(=O)NCC1
• Canonical SMILES: COc1cccc(c1OCC(CN1CCOCC1)O)CN1CCNC(=O)CC1
• InChI: InChI=1S/C20H31N3O5/c1-26-18-4-2-3-16(13-22-7-5-19(25)21-6-8-22)20(18)28-15-17(24)14-23-9-11-27-12-10-23/h2-4,17,24H,5-15H2,1H3,(H,21,25)
• InChIKey: VLEULTJUXMCVQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({2-[2-hydroxy-3-(morpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 1-({2-[2-hydroxy-3-(morpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)-1,4-diazepan-5-one
• Synonyms: 1-{2-[2-hydroxy-3-(4-morpholinyl)propoxy]-3-methoxybenzyl}-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.763023
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.2016509
• LogD (pH = 7.4): -0.6203437
• Log P: -0.27068627
• Molar Refractivity: 106.1171 cm^3
• Polarizability: 41.60409 Å^3
• Polar Surface Area: 83.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.24
• LOG S: 1.47
• Polar Surface Area: 83.5 Å^2
• Rotatable Bonds: 7