1-[benzyl(methyl)amino]-3-[2-methoxy-5-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 521913
• Molecular Formular: C25H33N3O4
• Molecular Mass: 439.54722
• Monoisotopic Mass: 439.24710655
• SMILES: c1(onc(c1)C)CN(Cc1cc(OCC(CN(Cc2ccccc2)C)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CN(Cc1onc(c1)C)C
• InChI: InChI=1S/C25H33N3O4/c1-19-12-23(32-26-19)17-28(3)15-21-10-11-24(30-4)25(13-21)31-18-22(29)16-27(2)14-20-8-6-5-7-9-20/h5-13,22,29H,14-18H2,1-4H3
• InChIKey: JLWLETNFKQEAKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[benzyl(methyl)amino]-3-[2-methoxy-5-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-[benzyl(methyl)amino]-3-[2-methoxy-5-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-[benzyl(methyl)amino]-3-[2-methoxy-5-({methyl[(3-methyl-5-isoxazolyl)methyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078851
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8067573
• LogD (pH = 7.4): 1.4463661
• Log P: 2.8524725
• Molar Refractivity: 126.6449 cm^3
• Polarizability: 48.851383 Å^3
• Polar Surface Area: 71.2 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.78
• LOG S: -2.47
• Polar Surface Area: 71.2 Å^2
• Rotatable Bonds: 11