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

• ChemBase ID: 693427
• Molecular Formular: C19H25N5O4
• Molecular Mass: 387.4329
• Monoisotopic Mass: 387.19065431
• SMILES: N1(c2c(cc(NC(=O)N(Cc3nc(on3)CCC)C)cc2)CCC1)C(=O)OC
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)Nc1ccc2c(c1)CCCN2C(=O)OC)C
• InChI: InChI=1S/C19H25N5O4/c1-4-6-17-21-16(22-28-17)12-23(2)18(25)20-14-8-9-15-13(11-14)7-5-10-24(15)19(26)27-3/h8-9,11H,4-7,10,12H2,1-3H3,(H,20,25)
• InChIKey: KPGORUWSTWAVNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.369686
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0280907
• LogD (pH = 7.4): 3.0280905
• Log P: 3.0280907
• Molar Refractivity: 105.3122 cm^3
• Polarizability: 38.77916 Å^3
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.39
• LOG S: -4.07
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 6