2-methyl-5-({3-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)-1,3-benzothiazole

• ChemBase ID: 632699
• Molecular Formular: C22H23N3O3S
• Molecular Mass: 409.50132
• Monoisotopic Mass: 409.14601261
• SMILES: c1(C(=O)N2[C@@H](C=CC[C@H]2CC=C)C)noc(c1)COc1cc2nc(sc2cc1)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1noc(c1)COc1ccc2c(c1)nc(s2)C)C
• InChI: InChI=1S/C22H23N3O3S/c1-4-6-16-8-5-7-14(2)25(16)22(26)20-12-18(28-24-20)13-27-17-9-10-21-19(11-17)23-15(3)29-21/h4-5,7,9-12,14,16H,1,6,8,13H2,2-3H3/t14-,16-/m1/s1
• InChIKey: PKANUJDZUMLTPH-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-({3-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)-1,3-benzothiazole
• IUPAC Traditional name: 2-methyl-5-({3-[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)-1,3-benzothiazole
• Synonyms: 5-[(3-{[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydro-1(2H)-pyridinyl]carbonyl}-5-isoxazolyl)methoxy]-2-methyl-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.909122
• LogD (pH = 7.4): 3.912292
• Log P: 3.9123328
• Molar Refractivity: 113.5758 cm^3
• Polarizability: 43.67406 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.13
• LOG S: -5.21
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 6