3-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 584598
• Molecular Formular: C17H18ClN5O2
• Molecular Mass: 359.81012
• Monoisotopic Mass: 359.11490252
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN1CCN(c2nnc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(nn1)N1CCN(CC1)CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C17H18ClN5O2/c18-15-5-6-16(20-19-15)22-10-7-21(8-11-22)9-12-23-13-3-1-2-4-14(13)25-17(23)24/h1-6H,7-12H2
• InChIKey: ZZLHEENCJIKENO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethyl}-1,3-benzoxazol-2-one
• Synonyms: 3-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethyl}-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -1.79
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: 1.15

JChem

• Molar Refractivity: 97.8338 cm^3
• Polarizability: 36.087193 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.79923373
• LogD (pH = 7.4): 2.0640054
• Log P: 2.173814