4-{[({4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl}methyl)amino]methyl}hepta-1,6-dien-4-ol

• ChemBase ID: 386099
• Molecular Formular: C23H38N2O4
• Molecular Mass: 406.55882
• Monoisotopic Mass: 406.28315771
• SMILES: c1(c(OCC(CN(CC)CC)O)ccc(c1)CNCC(O)(CC=C)CC=C)OC
• Canonical SMILES: C=CCC(CNCc1ccc(c(c1)OC)OCC(CN(CC)CC)O)(CC=C)O
• InChI: InChI=1S/C23H38N2O4/c1-6-12-23(27,13-7-2)18-24-15-19-10-11-21(22(14-19)28-5)29-17-20(26)16-25(8-3)9-4/h6-7,10-11,14,20,24,26-27H,1-2,8-9,12-13,15-18H2,3-5H3
• InChIKey: TWOJCTZNXYRRED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[({4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl}methyl)amino]methyl}hepta-1,6-dien-4-ol
• IUPAC Traditional name: 4-{[({4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl}methyl)amino]methyl}hepta-1,6-dien-4-ol
• Synonyms: 4-[({4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxybenzyl}amino)methyl]-1,6-heptadien-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.870543
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.8106859
• LogD (pH = 7.4): -1.1656052
• Log P: 2.6514335
• Molar Refractivity: 119.3987 cm^3
• Polarizability: 46.797794 Å^3
• Polar Surface Area: 74.19 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.76
• LOG S: -2.12
• Polar Surface Area: 74.19 Å^2
• Rotatable Bonds: 12