2-cyclopropyl-6-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}-1,3-benzoxazole

• ChemBase ID: 557190
• Molecular Formular: C23H24N2O2S
• Molecular Mass: 392.51386
• Monoisotopic Mass: 392.15584902
• SMILES: c1(nc2c(o1)cc(C(=O)N1CCC(Sc3cc(ccc3)C)CC1)cc2)C1CC1
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)C(=O)c1ccc2c(c1)oc(n2)C1CC1
• InChI: InChI=1S/C23H24N2O2S/c1-15-3-2-4-19(13-15)28-18-9-11-25(12-10-18)23(26)17-7-8-20-21(14-17)27-22(24-20)16-5-6-16/h2-4,7-8,13-14,16,18H,5-6,9-12H2,1H3
• InChIKey: DGJWCWJILRSPIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-6-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}-1,3-benzoxazole
• IUPAC Traditional name: 2-cyclopropyl-6-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}-1,3-benzoxazole
• Synonyms: 2-cyclopropyl-6-({4-[(3-methylphenyl)thio]-1-piperidinyl}carbonyl)-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2646804
• LogD (pH = 7.4): 4.2646837
• Log P: 4.2646837
• Molar Refractivity: 112.8543 cm^3
• Polarizability: 44.26654 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.96
• LOG S: -6.11
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 4