4-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]-6-methoxy-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 658449
• Molecular Formular: C19H15N5O3
• Molecular Mass: 361.3541
• Monoisotopic Mass: 361.11748937
• SMILES: n1c(C2c3c(NC(=O)C2)ccc(c3)OC)onc1c1cc2nc[nH]c2cc1
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)c1onc(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C19H15N5O3/c1-26-11-3-5-14-12(7-11)13(8-17(25)22-14)19-23-18(24-27-19)10-2-4-15-16(6-10)21-9-20-15/h2-7,9,13H,8H2,1H3,(H,20,21)(H,22,25)
• InChIKey: QCZBHPNHADVVJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]-6-methoxy-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 4-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]-6-methoxy-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 4-[3-(1H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-6-methoxy-3,4-dihydro-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.506275
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2136943
• LogD (pH = 7.4): 2.4637108
• Log P: 2.4684649
• Molar Refractivity: 109.6817 cm^3
• Polarizability: 38.13528 Å^3
• Polar Surface Area: 105.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.16
• LOG S: -3.67
• Polar Surface Area: 105.93 Å^2
• Rotatable Bonds: 3