3-[({2-[3-(azepan-1-yl)-2-hydroxypropoxy]-5-chlorophenyl}methyl)(methyl)amino]propanamide

• ChemBase ID: 378292
• Molecular Formular: C20H32ClN3O3
• Molecular Mass: 397.93938
• Monoisotopic Mass: 397.21321958
• SMILES: c1(c(OCC(CN2CCCCCC2)O)ccc(c1)Cl)CN(CCC(=O)N)C
• Canonical SMILES: OC(CN1CCCCCC1)COc1ccc(cc1CN(CCC(=O)N)C)Cl
• InChI: InChI=1S/C20H32ClN3O3/c1-23(11-8-20(22)26)13-16-12-17(21)6-7-19(16)27-15-18(25)14-24-9-4-2-3-5-10-24/h6-7,12,18,25H,2-5,8-11,13-15H2,1H3,(H2,22,26)
• InChIKey: MDILXBMZTOZMED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({2-[3-(azepan-1-yl)-2-hydroxypropoxy]-5-chlorophenyl}methyl)(methyl)amino]propanamide
• IUPAC Traditional name: 3-[({2-[3-(azepan-1-yl)-2-hydroxypropoxy]-5-chlorophenyl}methyl)(methyl)amino]propanamide
• Synonyms: N~3~-[2-(3-azepan-1-yl-2-hydroxypropoxy)-5-chlorobenzyl]-N~3~-methyl-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.052226
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.7522132
• LogD (pH = 7.4): -0.52929777
• Log P: 1.9523138
• Molar Refractivity: 109.1995 cm^3
• Polarizability: 42.8022 Å^3
• Polar Surface Area: 79.03 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: 3.1
• LOG S: -4.75
• Polar Surface Area: 79.03 Å^2
• Rotatable Bonds: 10