ethyl 2-{[(4-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}-3-methoxyphenyl)methyl](methyl)amino}acetate

• ChemBase ID: 383120
• Molecular Formular: C23H38N2O5
• Molecular Mass: 422.55822
• Monoisotopic Mass: 422.27807233
• SMILES: N(CC(COc1c(cc(CN(CC(=O)OCC)C)cc1)OC)O)(C1CCCCC1)C
• Canonical SMILES: CCOC(=O)CN(Cc1ccc(c(c1)OC)OCC(CN(C1CCCCC1)C)O)C
• InChI: InChI=1S/C23H38N2O5/c1-5-29-23(27)16-24(2)14-18-11-12-21(22(13-18)28-4)30-17-20(26)15-25(3)19-9-7-6-8-10-19/h11-13,19-20,26H,5-10,14-17H2,1-4H3
• InChIKey: DXFGDTWKEHZSBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[(4-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}-3-methoxyphenyl)methyl](methyl)amino}acetate
• IUPAC Traditional name: ethyl 2-{[(4-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}-3-methoxyphenyl)methyl](methyl)amino}acetate
• Synonyms: ethyl N-(4-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}-3-methoxybenzyl)-N-methylglycinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079428
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3305088
• LogD (pH = 7.4): 0.41352195
• Log P: 2.7675655
• Molar Refractivity: 118.1252 cm^3
• Polarizability: 46.696537 Å^3
• Polar Surface Area: 71.47 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.52
• LOG S: -2.63
• Polar Surface Area: 71.47 Å^2
• Rotatable Bonds: 10