6-({[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}methyl)-1,4-oxazepan-6-ol

• ChemBase ID: 415434
• Molecular Formular: C17H28N2O4
• Molecular Mass: 324.41522
• Monoisotopic Mass: 324.20490739
• SMILES: C1(CN(CCc2cc(c(cc2)OC)OC)C)(O)CNCCOC1
• Canonical SMILES: COc1cc(CCN(CC2(O)CNCCOC2)C)ccc1OC
• InChI: InChI=1S/C17H28N2O4/c1-19(12-17(20)11-18-7-9-23-13-17)8-6-14-4-5-15(21-2)16(10-14)22-3/h4-5,10,18,20H,6-9,11-13H2,1-3H3
• InChIKey: YZXWQIMZXBNZJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-({[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}methyl)-1,4-oxazepan-6-ol
• IUPAC Traditional name: 6-({[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}methyl)-1,4-oxazepan-6-ol
• Synonyms: 6-{[[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino]methyl}-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.293779
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.2770977
• LogD (pH = 7.4): -1.649997
• Log P: 0.59849113
• Molar Refractivity: 89.9331 cm^3
• Polarizability: 35.500874 Å^3
• Polar Surface Area: 63.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.7
• LOG S: -0.28
• Polar Surface Area: 63.19 Å^2
• Rotatable Bonds: 7