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

• ChemBase ID: 463803
• Molecular Formular: C20H31N3O4
• Molecular Mass: 377.47784
• Monoisotopic Mass: 377.23145649
• SMILES: c1(c(cc(cc1)OC)OCC(CN1CCCC1)O)CN1CCC(=O)NCC1
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCCC1)O)CN1CCNC(=O)CC1
• InChI: InChI=1S/C20H31N3O4/c1-26-18-5-4-16(13-23-10-6-20(25)21-7-11-23)19(12-18)27-15-17(24)14-22-8-2-3-9-22/h4-5,12,17,24H,2-3,6-11,13-15H2,1H3,(H,21,25)
• InChIKey: WGHFEXCWHQHVPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.66883
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.641625
• LogD (pH = 7.4): -1.4307269
• Log P: 0.35361165
• Molar Refractivity: 104.5836 cm^3
• Polarizability: 40.891224 Å^3
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.2
• LOG S: -3.43
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 8