({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)[(3-methoxyphenyl)methyl]methylamine

• ChemBase ID: 852889
• Molecular Formular: C22H28N4O3S
• Molecular Mass: 428.54772
• Monoisotopic Mass: 428.18821178
• SMILES: c1(c(n2c(n1)scc2)CN(Cc1cc(OC)ccc1)C)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: COc1cccc(c1)CN(Cc1c(nc2n1ccs2)C(=O)N1C[C@H](C)O[C@@H](C1)C)C
• InChI: InChI=1S/C22H28N4O3S/c1-15-11-25(12-16(2)29-15)21(27)20-19(26-8-9-30-22(26)23-20)14-24(3)13-17-6-5-7-18(10-17)28-4/h5-10,15-16H,11-14H2,1-4H3/t15-,16+
• InChIKey: JUEQBKIWAJFPDM-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)[(3-methoxyphenyl)methyl]methylamine
• IUPAC Traditional name: ({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)[(3-methoxyphenyl)methyl]methylamine
• Synonyms: 1-(6-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[2,1-b][1,3]thiazol-5-yl)-N-(3-methoxybenzyl)-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9177158
• LogD (pH = 7.4): 2.3446598
• Log P: 2.5199428
• Molar Refractivity: 129.4203 cm^3
• Polarizability: 45.004646 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.49
• LOG S: -2.76
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 5