3-(2-amino-1,3-thiazol-4-yl)-1-{2-[(4-methoxyphenyl)methyl]morpholin-4-yl}propan-1-one

• ChemBase ID: 767252
• Molecular Formular: C18H23N3O3S
• Molecular Mass: 361.45852
• Monoisotopic Mass: 361.14601261
• SMILES: n1c(scc1CCC(=O)N1CC(OCC1)Cc1ccc(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1)CC1OCCN(C1)C(=O)CCc1csc(n1)N
• InChI: InChI=1S/C18H23N3O3S/c1-23-15-5-2-13(3-6-15)10-16-11-21(8-9-24-16)17(22)7-4-14-12-25-18(19)20-14/h2-3,5-6,12,16H,4,7-11H2,1H3,(H2,19,20)
• InChIKey: NSHGIFMYKMRGTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-1-{2-[(4-methoxyphenyl)methyl]morpholin-4-yl}propan-1-one
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-1-{2-[(4-methoxyphenyl)methyl]morpholin-4-yl}propan-1-one
• Synonyms: 4-{3-[2-(4-methoxybenzyl)-4-morpholinyl]-3-oxopropyl}-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.73421
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7196153
• LogD (pH = 7.4): 1.7799057
• Log P: 1.7807348
• Molar Refractivity: 97.116 cm^3
• Polarizability: 37.28247 Å^3
• Polar Surface Area: 77.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.38
• LOG S: -3.68
• Polar Surface Area: 77.68 Å^2
• Rotatable Bonds: 5