3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

• ChemBase ID: 769780
• Molecular Formular: C19H20N4O2S
• Molecular Mass: 368.4527
• Monoisotopic Mass: 368.1306969
• SMILES: c1(noc2c1CCCC2)C(=O)N1CCN(c2nc3c(s2)cccc3)CC1
• Canonical SMILES: O=C(c1noc2c1CCCC2)N1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H20N4O2S/c24-18(17-13-5-1-3-7-15(13)25-21-17)22-9-11-23(12-10-22)19-20-14-6-2-4-8-16(14)26-19/h2,4,6,8H,1,3,5,7,9-12H2
• InChIKey: FIXLNBAKAFAHAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• IUPAC Traditional name: 3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• Synonyms: 3-{[4-(1,3-benzothiazol-2-yl)-1-piperazinyl]carbonyl}-4,5,6,7-tetrahydro-1,2-benzisoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8002448
• LogD (pH = 7.4): 3.8006918
• Log P: 3.8006976
• Molar Refractivity: 100.6061 cm^3
• Polarizability: 38.304985 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.51
• LOG S: -3.18
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 2