6-({[(5-chloro-2-ethoxyphenyl)methyl](methyl)amino}methyl)-1,4-oxazepan-6-ol

• ChemBase ID: 338531
• Molecular Formular: C16H25ClN2O3
• Molecular Mass: 328.8343
• Monoisotopic Mass: 328.15537035
• SMILES: c1(CN(CC2(O)CNCCOC2)C)c(ccc(c1)Cl)OCC
• Canonical SMILES: CCOc1ccc(cc1CN(CC1(O)CNCCOC1)C)Cl
• InChI: InChI=1S/C16H25ClN2O3/c1-3-22-15-5-4-14(17)8-13(15)9-19(2)11-16(20)10-18-6-7-21-12-16/h4-5,8,18,20H,3,6-7,9-12H2,1-2H3
• InChIKey: ZCAHUGCZJVOWJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-({[(5-chloro-2-ethoxyphenyl)methyl](methyl)amino}methyl)-1,4-oxazepan-6-ol
• IUPAC Traditional name: 6-({[(5-chloro-2-ethoxyphenyl)methyl](methyl)amino}methyl)-1,4-oxazepan-6-ol
• Synonyms: 6-{[(5-chloro-2-ethoxybenzyl)(methyl)amino]methyl}-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.292588
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7003746
• LogD (pH = 7.4): -0.440442
• Log P: 1.4283539
• Molar Refractivity: 88.2683 cm^3
• Polarizability: 34.92207 Å^3
• Polar Surface Area: 53.96 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2
• Log P: 1.99
• LOG S: -1.43
• Polar Surface Area: 53.96 Å^2