2-cyclopropyl-6-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]-1,3-benzoxazole

• ChemBase ID: 531283
• Molecular Formular: C20H25N3O2S
• Molecular Mass: 371.4964
• Monoisotopic Mass: 371.16674806
• SMILES: c1(nc2c(o1)cc(C(=O)N1CCC(N3CCSCC3)CC1)cc2)C1CC1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)C1CC1)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C20H25N3O2S/c24-20(23-7-5-16(6-8-23)22-9-11-26-12-10-22)15-3-4-17-18(13-15)25-19(21-17)14-1-2-14/h3-4,13-14,16H,1-2,5-12H2
• InChIKey: SRVVBOIRLRDYDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0218929
• LogD (pH = 7.4): 0.71607876
• Log P: 1.9086837
• Molar Refractivity: 104.246 cm^3
• Polarizability: 41.080494 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.57
• LOG S: -3.42
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 3