3-{2-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 509675
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN1CCN(C(=O)c2[nH]ccc2)CC1
• Canonical SMILES: O=C(c1ccc[nH]1)N1CCN(CC1)CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C18H20N4O3/c23-17(14-4-3-7-19-14)21-11-8-20(9-12-21)10-13-22-15-5-1-2-6-16(15)25-18(22)24/h1-7,19H,8-13H2
• InChIKey: BDAJEJWABWYLLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-{2-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethyl}-1,3-benzoxazol-2-one
• Synonyms: 3-{2-[4-(1H-pyrrol-2-ylcarbonyl)piperazin-1-yl]ethyl}-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.21
• LOG S: -2.81
• Polar Surface Area: 74.48 Å^2
• Rotatable Bonds: 4

JChem

• H Donor: 1
• LogD (pH = 5.5): 0.4020898
• LogD (pH = 7.4): 1.1184489
• Log P: 1.1424108
• Molar Refractivity: 93.0273 cm^3
• Polarizability: 35.31549 Å^3
• Polar Surface Area: 68.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.757144
• H Acceptors: 4