1-({3-[3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl}methyl)-1,4-diazepan-5-one

• ChemBase ID: 525287
• Molecular Formular: C20H33N3O4
• Molecular Mass: 379.49372
• Monoisotopic Mass: 379.24710655
• SMILES: C1(=O)NCCN(Cc2cc(OCC(CN(CC)CC)O)c(cc2)OC)CC1
• Canonical SMILES: CCN(CC(COc1cc(ccc1OC)CN1CCNC(=O)CC1)O)CC
• InChI: InChI=1S/C20H33N3O4/c1-4-22(5-2)14-17(24)15-27-19-12-16(6-7-18(19)26-3)13-23-10-8-20(25)21-9-11-23/h6-7,12,17,24H,4-5,8-11,13-15H2,1-3H3,(H,21,25)
• InChIKey: YEVLINGDCGETIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({3-[3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl}methyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 1-({3-[3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl}methyl)-1,4-diazepan-5-one
• Synonyms: 1-{3-[3-(diethylamino)-2-hydroxypropoxy]-4-methoxybenzyl}-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.712688
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.754742
• LogD (pH = 7.4): -1.6163479
• Log P: 0.6614301
• Molar Refractivity: 106.5398 cm^3
• Polarizability: 41.616917 Å^3
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.22
• LOG S: -3.46
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 10