1-(5-{[benzyl(ethyl)amino]methyl}-2-methoxyphenoxy)-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol

• ChemBase ID: 394845
• Molecular Formular: C26H39N3O3
• Molecular Mass: 441.60616
• Monoisotopic Mass: 441.29914212
• SMILES: N1(CC(COc2c(ccc(c2)CN(Cc2ccccc2)CC)OC)O)CCN(CCC1)C
• Canonical SMILES: CCN(Cc1ccccc1)Cc1ccc(c(c1)OCC(CN1CCCN(CC1)C)O)OC
• InChI: InChI=1S/C26H39N3O3/c1-4-28(18-22-9-6-5-7-10-22)19-23-11-12-25(31-3)26(17-23)32-21-24(30)20-29-14-8-13-27(2)15-16-29/h5-7,9-12,17,24,30H,4,8,13-16,18-21H2,1-3H3
• InChIKey: JDUYGPYWTWAFRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-{[benzyl(ethyl)amino]methyl}-2-methoxyphenoxy)-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol
• IUPAC Traditional name: 1-(5-{[benzyl(ethyl)amino]methyl}-2-methoxyphenoxy)-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol
• Synonyms: 1-(5-{[benzyl(ethyl)amino]methyl}-2-methoxyphenoxy)-3-(4-methyl-1,4-diazepan-1-yl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078858
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.3984122
• LogD (pH = 7.4): -0.042565603
• Log P: 2.97597
• Molar Refractivity: 131.7854 cm^3
• Polarizability: 51.540764 Å^3
• Polar Surface Area: 48.41 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.82
• LOG S: -1.61
• Polar Surface Area: 48.41 Å^2
• Rotatable Bonds: 9