1-[3-({[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol

• ChemBase ID: 521665
• Molecular Formular: C20H29N3O3S
• Molecular Mass: 391.52756
• Monoisotopic Mass: 391.1929628
• SMILES: n1c(c(sc1)CCNCc1cc(OCC(CN2CCOCC2)O)ccc1)C
• Canonical SMILES: OC(CN1CCOCC1)COc1cccc(c1)CNCCc1scnc1C
• InChI: InChI=1S/C20H29N3O3S/c1-16-20(27-15-22-16)5-6-21-12-17-3-2-4-19(11-17)26-14-18(24)13-23-7-9-25-10-8-23/h2-4,11,15,18,21,24H,5-10,12-14H2,1H3
• InChIKey: LWWMZGJLMPQYOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-({[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol
• IUPAC Traditional name: 1-[3-({[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol
• Synonyms: 1-[3-({[2-(4-methyl-1,3-thiazol-5-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): -2.8281405
• LogD (pH = 7.4): -0.58372134
• Log P: 1.4794692
• Molar Refractivity: 107.8873 cm^3
• Polarizability: 42.1058 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: 1.58
• LOG S: -2.04
• Polar Surface Area: 66.85 Å^2
• Rotatable Bonds: 10