1-[2-methoxy-4-({[3-(morpholin-4-yl)propyl]amino}methyl)phenoxy]-3-(thiomorpholin-4-yl)propan-2-ol

• ChemBase ID: 704265
• Molecular Formular: C22H37N3O4S
• Molecular Mass: 439.61188
• Monoisotopic Mass: 439.25047768
• SMILES: N1(CC(COc2c(cc(cc2)CNCCCN2CCOCC2)OC)O)CCSCC1
• Canonical SMILES: COc1cc(CNCCCN2CCOCC2)ccc1OCC(CN1CCSCC1)O
• InChI: InChI=1S/C22H37N3O4S/c1-27-22-15-19(16-23-5-2-6-24-7-11-28-12-8-24)3-4-21(22)29-18-20(26)17-25-9-13-30-14-10-25/h3-4,15,20,23,26H,2,5-14,16-18H2,1H3
• InChIKey: ZENJBUOZTCVSTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-methoxy-4-({[3-(morpholin-4-yl)propyl]amino}methyl)phenoxy]-3-(thiomorpholin-4-yl)propan-2-ol
• IUPAC Traditional name: 1-[2-methoxy-4-({[3-(morpholin-4-yl)propyl]amino}methyl)phenoxy]-3-(thiomorpholin-4-yl)propan-2-ol
• Synonyms: 1-[2-methoxy-4-({[3-(4-morpholinyl)propyl]amino}methyl)phenoxy]-3-(4-thiomorpholinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0788145
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -5.272537
• LogD (pH = 7.4): -1.883904
• Log P: 0.82582426
• Molar Refractivity: 123.5331 cm^3
• Polarizability: 48.64074 Å^3
• Polar Surface Area: 66.43 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: 1.75
• LOG S: -0.99
• Polar Surface Area: 66.43 Å^2
• Rotatable Bonds: 11