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

• ChemBase ID: 550108
• Molecular Formular: C21H24N6O3S
• Molecular Mass: 440.51866
• Monoisotopic Mass: 440.16305966
• SMILES: c1(c(n2c(n1)scc2)CN(Cc1cc2c(non2)cc1)C)C(=O)N1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: CN(Cc1c(nc2n1ccs2)C(=O)N1C[C@H](C)O[C@@H](C1)C)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C21H24N6O3S/c1-13-9-26(10-14(2)29-13)20(28)19-18(27-6-7-31-21(27)22-19)12-25(3)11-15-4-5-16-17(8-15)24-30-23-16/h4-8,13-14H,9-12H2,1-3H3/t13-,14+
• InChIKey: DYNKNOSSDRAYER-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 2.19
• LOG S: -2.16
• Polar Surface Area: 89.0 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 0
• LogD (pH = 5.5): 0.49077228
• LogD (pH = 7.4): 1.8737583
• Log P: 2.0276368
• Molar Refractivity: 129.0339 cm^3
• Polarizability: 45.146843 Å^3
• Polar Surface Area: 89.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 6