N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 839512
• Molecular Formular: C16H19N5O3S
• Molecular Mass: 361.41876
• Monoisotopic Mass: 361.12086049
• SMILES: s1c(nnc1CCCNC(=O)C1c2c(NC(=O)C1)ccc(c2)OC)N
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCCCc1nnc(s1)N
• InChI: InChI=1S/C16H19N5O3S/c1-24-9-4-5-12-10(7-9)11(8-13(22)19-12)15(23)18-6-2-3-14-20-21-16(17)25-14/h4-5,7,11H,2-3,6,8H2,1H3,(H2,17,21)(H,18,23)(H,19,22)
• InChIKey: PFFDUIHLJOZDBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• Synonyms: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.837634
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.047894787
• LogD (pH = 7.4): -0.047891002
• Log P: -0.047890805
• Molar Refractivity: 96.5068 cm^3
• Polarizability: 35.158596 Å^3
• Polar Surface Area: 119.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.19
• LOG S: -2.98
• Polar Surface Area: 119.23 Å^2
• Rotatable Bonds: 6