1-[benzyl(methyl)amino]-3-(5-{[cyclohexyl(methyl)amino]methyl}-2-methoxyphenoxy)propan-2-ol

• ChemBase ID: 833247
• Molecular Formular: C26H38N2O3
• Molecular Mass: 426.59152
• Monoisotopic Mass: 426.28824309
• SMILES: c1(OCC(CN(Cc2ccccc2)C)O)c(ccc(CN(C2CCCCC2)C)c1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CN(C1CCCCC1)C
• InChI: InChI=1S/C26H38N2O3/c1-27(17-21-10-6-4-7-11-21)19-24(29)20-31-26-16-22(14-15-25(26)30-3)18-28(2)23-12-8-5-9-13-23/h4,6-7,10-11,14-16,23-24,29H,5,8-9,12-13,17-20H2,1-3H3
• InChIKey: MVCFNDDMAJUCOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078866
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8173265
• LogD (pH = 7.4): 1.1229937
• Log P: 4.5113535
• Molar Refractivity: 127.1355 cm^3
• Polarizability: 50.016933 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.79
• LOG S: -3.09
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 10