methyl 6-[({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}carbamoyl)amino]-1,2,3,4-tetrahydroquinoline-1-carboxylate

• ChemBase ID: 327613
• Molecular Formular: C17H21N5O5
• Molecular Mass: 375.37914
• Monoisotopic Mass: 375.1542688
• SMILES: N1(c2c(cc(NC(=O)NCCOc3nonc3C)cc2)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)N1CCCc2c1ccc(c2)NC(=O)NCCOc1nonc1C
• InChI: InChI=1S/C17H21N5O5/c1-11-15(21-27-20-11)26-9-7-18-16(23)19-13-5-6-14-12(10-13)4-3-8-22(14)17(24)25-2/h5-6,10H,3-4,7-9H2,1-2H3,(H2,18,19,23)
• InChIKey: RGZDVACFEOLGMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-[({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}carbamoyl)amino]-1,2,3,4-tetrahydroquinoline-1-carboxylate
• IUPAC Traditional name: methyl 6-[({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}carbamoyl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate
• Synonyms: methyl 6-{[({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}amino)carbonyl]amino}-3,4-dihydroquinoline-1(2H)-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.547542
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.265334
• LogD (pH = 7.4): 1.2653338
• Log P: 1.265334
• Molar Refractivity: 97.8353 cm^3
• Polarizability: 35.85971 Å^3
• Polar Surface Area: 118.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.15
• LOG S: -3.77
• Polar Surface Area: 118.82 Å^2
• Rotatable Bonds: 6