1-[benzyl(methyl)amino]-3-[2-methoxy-5-({[3-(propan-2-yloxy)propyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 623273
• Molecular Formular: C25H38N2O4
• Molecular Mass: 430.58022
• Monoisotopic Mass: 430.28315771
• SMILES: c1(OCC(CN(Cc2ccccc2)C)O)c(ccc(c1)CNCCCOC(C)C)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CNCCCOC(C)C
• InChI: InChI=1S/C25H38N2O4/c1-20(2)30-14-8-13-26-16-22-11-12-24(29-4)25(15-22)31-19-23(28)18-27(3)17-21-9-6-5-7-10-21/h5-7,9-12,15,20,23,26,28H,8,13-14,16-19H2,1-4H3
• InChIKey: NOGZQWDPNOBRQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[benzyl(methyl)amino]-3-[2-methoxy-5-({[3-(propan-2-yloxy)propyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-[benzyl(methyl)amino]-3-(5-{[(3-isopropoxypropyl)amino]methyl}-2-methoxyphenoxy)propan-2-ol
• Synonyms: 1-[benzyl(methyl)amino]-3-(5-{[(3-isopropoxypropyl)amino]methyl}-2-methoxyphenoxy)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078862
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.9737232
• LogD (pH = 7.4): -0.12367124
• Log P: 3.115402
• Molar Refractivity: 125.9029 cm^3
• Polarizability: 49.582108 Å^3
• Polar Surface Area: 63.19 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.48
• LOG S: -3.23
• Polar Surface Area: 63.19 Å^2
• Rotatable Bonds: 13