1-[3-({[2-(dimethyl-1,3-thiazol-2-yl)ethyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol

• ChemBase ID: 793018
• Molecular Formular: C21H31N3O3S
• Molecular Mass: 405.55414
• Monoisotopic Mass: 405.20861287
• SMILES: n1c(sc(c1C)C)CCNCc1cc(OCC(CN2CCOCC2)O)ccc1
• Canonical SMILES: OC(CN1CCOCC1)COc1cccc(c1)CNCCc1sc(c(n1)C)C
• InChI: InChI=1S/C21H31N3O3S/c1-16-17(2)28-21(23-16)6-7-22-13-18-4-3-5-20(12-18)27-15-19(25)14-24-8-10-26-11-9-24/h3-5,12,19,22,25H,6-11,13-15H2,1-2H3
• InChIKey: OSRFZYDZGCEXLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-({[2-(dimethyl-1,3-thiazol-2-yl)ethyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol
• IUPAC Traditional name: 1-[3-({[2-(dimethyl-1,3-thiazol-2-yl)ethyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol
• Synonyms: 1-[3-({[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]amino}methyl)phenoxy]-3-(4-morpholinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078811
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.292807
• LogD (pH = 7.4): -0.03948593
• Log P: 2.0144086
• Molar Refractivity: 112.3205 cm^3
• Polarizability: 43.864304 Å^3
• Polar Surface Area: 66.85 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.08
• LOG S: -2.73
• Polar Surface Area: 66.85 Å^2
• Rotatable Bonds: 10