1-[4-({[3-(1H-imidazol-1-yl)propyl]amino}methyl)-2-methoxyphenoxy]-3-(thiomorpholin-4-yl)propan-2-ol

• ChemBase ID: 510145
• Molecular Formular: C21H32N4O3S
• Molecular Mass: 420.56878
• Monoisotopic Mass: 420.2195119
• SMILES: n1cn(cc1)CCCNCc1cc(c(OCC(CN2CCSCC2)O)cc1)OC
• Canonical SMILES: COc1cc(CNCCCn2ccnc2)ccc1OCC(CN1CCSCC1)O
• InChI: InChI=1S/C21H32N4O3S/c1-27-21-13-18(14-22-5-2-7-25-8-6-23-17-25)3-4-20(21)28-16-19(26)15-24-9-11-29-12-10-24/h3-4,6,8,13,17,19,22,26H,2,5,7,9-12,14-16H2,1H3
• InChIKey: FYEGWLCIVIPVAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-({[3-(1H-imidazol-1-yl)propyl]amino}methyl)-2-methoxyphenoxy]-3-(thiomorpholin-4-yl)propan-2-ol
• IUPAC Traditional name: 1-[4-({[3-(imidazol-1-yl)propyl]amino}methyl)-2-methoxyphenoxy]-3-(thiomorpholin-4-yl)propan-2-ol
• Synonyms: 1-[4-({[3-(1H-imidazol-1-yl)propyl]amino}methyl)-2-methoxyphenoxy]-3-(4-thiomorpholinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078812
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.9866104
• LogD (pH = 7.4): -1.7469634
• Log P: 0.9326071
• Molar Refractivity: 118.38 cm^3
• Polarizability: 46.11267 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.41
• LOG S: -2.65
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 11