2-{[(2-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}phenyl)methyl](methyl)amino}-N-methylacetamide

• ChemBase ID: 514022
• Molecular Formular: C21H35N3O3
• Molecular Mass: 377.5209
• Monoisotopic Mass: 377.267842
• SMILES: c1(CN(CC(=O)NC)C)c(OCC(CN(C2CCCCC2)C)O)cccc1
• Canonical SMILES: CNC(=O)CN(Cc1ccccc1OCC(CN(C1CCCCC1)C)O)C
• InChI: InChI=1S/C21H35N3O3/c1-22-21(26)15-23(2)13-17-9-7-8-12-20(17)27-16-19(25)14-24(3)18-10-5-4-6-11-18/h7-9,12,18-19,25H,4-6,10-11,13-16H2,1-3H3,(H,22,26)
• InChIKey: XCJIPVRMLIINGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}phenyl)methyl](methyl)amino}-N-methylacetamide
• IUPAC Traditional name: 2-{[(2-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}phenyl)methyl](methyl)amino}-N-methylacetamide
• Synonyms: N~2~-(2-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}benzyl)-N~1~,N~2~-dimethylglycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.059346
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6856308
• LogD (pH = 7.4): -0.55367726
• Log P: 1.8392682
• Molar Refractivity: 108.8632 cm^3
• Polarizability: 42.776264 Å^3
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.45
• LOG S: -4.04
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 10