1-{2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenoxy}-3-(thiomorpholin-4-yl)propan-2-ol

• ChemBase ID: 747524
• Molecular Formular: C20H33N3O2S
• Molecular Mass: 379.55992
• Monoisotopic Mass: 379.22934831
• SMILES: c1(CN2CCN(CCC2)C)c(OCC(CN2CCSCC2)O)cccc1
• Canonical SMILES: OC(CN1CCSCC1)COc1ccccc1CN1CCCN(CC1)C
• InChI: InChI=1S/C20H33N3O2S/c1-21-7-4-8-22(10-9-21)15-18-5-2-3-6-20(18)25-17-19(24)16-23-11-13-26-14-12-23/h2-3,5-6,19,24H,4,7-17H2,1H3
• InChIKey: AFIKDGHLJQPZEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenoxy}-3-(thiomorpholin-4-yl)propan-2-ol
• IUPAC Traditional name: 1-{2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenoxy}-3-(thiomorpholin-4-yl)propan-2-ol
• Synonyms: 1-{2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenoxy}-3-(4-thiomorpholinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078966
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.2140174
• LogD (pH = 7.4): -0.87293375
• Log P: 1.413519
• Molar Refractivity: 111.3211 cm^3
• Polarizability: 43.592285 Å^3
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.3
• LOG S: -0.41
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 7