5-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}-2-(propan-2-yl)-1,3-benzoxazole

• ChemBase ID: 577217
• Molecular Formular: C20H24N4O2S
• Molecular Mass: 384.49516
• Monoisotopic Mass: 384.16199703
• SMILES: n1c(oc2c1cc(C(=O)N1CCN(Cc3nc(sc3)C)CC1)cc2)C(C)C
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)C(=O)c1ccc2c(c1)nc(o2)C(C)C
• InChI: InChI=1S/C20H24N4O2S/c1-13(2)19-22-17-10-15(4-5-18(17)26-19)20(25)24-8-6-23(7-9-24)11-16-12-27-14(3)21-16/h4-5,10,12-13H,6-9,11H2,1-3H3
• InChIKey: FAJCIZSYHCZNJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}-2-(propan-2-yl)-1,3-benzoxazole
• IUPAC Traditional name: 2-isopropyl-5-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}-1,3-benzoxazole
• Synonyms: 2-isopropyl-5-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}carbonyl)-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2497876
• LogD (pH = 7.4): 2.4167624
• Log P: 2.4193668
• Molar Refractivity: 105.0266 cm^3
• Polarizability: 41.239353 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.25
• LOG S: -3.07
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 4