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

• ChemBase ID: 627198
• Molecular Formular: C21H35N3O3
• Molecular Mass: 377.5209
• Monoisotopic Mass: 377.267842
• SMILES: N(CC(COc1c(CNCCNC(=O)C)cccc1)O)(C1CCCCC1)C
• Canonical SMILES: OC(CN(C1CCCCC1)C)COc1ccccc1CNCCNC(=O)C
• InChI: InChI=1S/C21H35N3O3/c1-17(25)23-13-12-22-14-18-8-6-7-11-21(18)27-16-20(26)15-24(2)19-9-4-3-5-10-19/h6-8,11,19-20,22,26H,3-5,9-10,12-16H2,1-2H3,(H,23,25)
• InChIKey: GPFUSHMFCXWTOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[(2-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}phenyl)methyl]amino}ethyl)acetamide
• IUPAC Traditional name: N-(2-{[(2-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}phenyl)methyl]amino}ethyl)acetamide
• Synonyms: N-{2-[(2-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}benzyl)amino]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.064777
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.556768
• LogD (pH = 7.4): -1.751831
• Log P: 1.5833663
• Molar Refractivity: 108.1586 cm^3
• Polarizability: 42.776295 Å^3
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.1
• LOG S: -1.56
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 11