N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,1-dimethyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase ID: 717433
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)N(C(c1ncccc1)COC)C
• Canonical SMILES: COCC(N(C(=O)c1cc2CCCCc2n(c1=O)C)C)c1ccccn1
• InChI: InChI=1S/C20H25N3O3/c1-22-17-10-5-4-8-14(17)12-15(19(22)24)20(25)23(2)18(13-26-3)16-9-6-7-11-21-16/h6-7,9,11-12,18H,4-5,8,10,13H2,1-3H3
• InChIKey: KTCNZCBAJANYJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,1-dimethyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC Traditional name: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,1-dimethyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide
• Synonyms: N-(2-methoxy-1-pyridin-2-ylethyl)-N,1-dimethyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1578968
• LogD (pH = 7.4): 1.1700853
• Log P: 1.170243
• Molar Refractivity: 100.7781 cm^3
• Polarizability: 38.22473 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.76
• LOG S: -1.14
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 5