4-[(4-{2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy}-3-methoxyphenyl)methyl]-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 445912
• Molecular Formular: C19H32N2O5S
• Molecular Mass: 400.53278
• Monoisotopic Mass: 400.20319313
• SMILES: S1(=O)(=O)CCN(CC1)Cc1cc(c(OCC(CN(C(C)C)C)O)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCC(CN(C(C)C)C)O)CN1CCS(=O)(=O)CC1
• InChI: InChI=1S/C19H32N2O5S/c1-15(2)20(3)13-17(22)14-26-18-6-5-16(11-19(18)25-4)12-21-7-9-27(23,24)10-8-21/h5-6,11,15,17,22H,7-10,12-14H2,1-4H3
• InChIKey: PLNZKEPMMJMRQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-{2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy}-3-methoxyphenyl)methyl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-[(4-{2-hydroxy-3-[isopropyl(methyl)amino]propoxy}-3-methoxyphenyl)methyl]-1λ^6-thiomorpholine-1,1-dione
• Synonyms: 1-{4-[(1,1-dioxidothiomorpholin-4-yl)methyl]-2-methoxyphenoxy}-3-[isopropyl(methyl)amino]propan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079106
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.891558
• LogD (pH = 7.4): -1.4389265
• Log P: 0.4213494
• Molar Refractivity: 106.2779 cm^3
• Polarizability: 42.75467 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.44
• LOG S: -1.49
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 9